Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST000695

(Analysis AN001075): Average values per metabolite and experimental factor (Units:Peak area)

Metabolite structure	F1	F2	F3	F4	F5	F6	F7	F8	F9	F10	F11	F12	F13	F14	F15	F16	F17	F18	F19	F20	F21	F22	F23	F24	F25	F26	F27	F28	F29	F30	F31	F32	F33	F34	F35	F36	F37	F38	F39	F40	F41	F42	F43	F44	F45	F46
11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1133.00	-	-	-	-	-
11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)-	2124.00	-	-	-	-	1522.00	-	-	-	-	-	1043.00	-	-	2038.00	-	-	-	1094.50	-	-	-	-	-	2763.00	-	2549.50	-	-	-	2854.00	1414.00	3125.00	1491.00	-	-	-	1842.00	-	-	3820.50	1546.00	-	1667.00	1915.00	-
16:0-18:0 PC (CAS# 59403-51-9); (M+CL)-	-	13833.00	-	24150.00	-	13201.00	-	-	-	-	-	-	-	20183.00	-	-	-	-	28535.00	-	-	-	-	18665.00	-	-	22905.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	23530.00	-	-	-	-
16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)-	24356.00	31629.00	47364.33	52457.00	21686.00	61157.00	69521.00	30667.00	33216.00	31890.00	43934.50	50934.00	100187.00	35762.00	24184.00	39785.50	60751.00	32052.25	48339.50	26609.00	37226.67	27722.33	77546.00	46141.00	44033.60	17229.00	47558.20	30252.00	18960.00	22594.00	35108.33	50298.33	25669.33	48179.33	35896.00	38019.00	22041.67	35626.00	33715.50	32102.00	20951.00	48694.00	48317.00	43737.00	74131.00	18534.00
16:0 LYSO PC (CAS# 17364-16-8); (M+CL)-	7187.00	-	9502.00	5018.00	8164.00	6147.67	2046.00	-	1819.50	5672.00	4004.00	3323.00	4669.00	-	3274.67	1151.00	-	6583.00	2707.00	-	10885.00	8522.00	1538.00	-	12536.50	10344.00	5798.50	1577.00	-	-	6125.50	2913.67	10446.67	7564.00	11269.50	10152.00	2996.00	24672.00	-	-	3635.50	3326.00	-	1556.00	-	6979.50
16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)-	27316.00	44602.00	90455.00	97728.33	54172.67	90522.00	68948.00	33851.00	65870.00	70141.00	53674.50	78635.33	174682.00	71456.00	51984.25	57679.00	64414.50	61067.25	131257.00	34539.50	75521.67	46533.00	84835.00	62835.00	77190.60	43932.00	62283.20	65345.00	46571.00	71513.00	59924.67	94043.00	49632.33	99329.00	50789.00	99437.00	53824.67	101617.00	46348.00	59712.50	52163.00	93963.00	77568.00	53404.50	135012.00	51205.00
18:0 LYSO-PE (CAS# 69747-55-3); (M-H)-	19005.00	23506.00	27897.67	33749.67	14176.33	45074.33	78683.00	37510.00	36143.00	13711.33	42758.00	31711.67	55597.00	18109.00	15602.25	22468.50	38488.00	19575.75	50097.50	18492.50	23295.00	17742.33	5535.00	16809.00	32327.40	14293.00	27887.60	29902.00	13391.00	18155.00	11430.33	44922.67	14658.00	49096.67	12429.00	26637.00	14426.33	38359.00	21517.50	21937.00	7782.00	38603.00	52307.00	20286.50	73800.00	19398.50
1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)-	-	-	-	64113.00	-	33456.00	-	-	-	-	-	-	15786.00	20536.00	153470.00	-	-	257959.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)-	3369.00	1968.00	-	2657.50	1661.00	1914.00	2756.00	1512.00	2374.00	1795.00	2748.00	3054.00	-	-	-	1019.00	2175.00	1685.67	1559.00	1778.00	-	2304.00	2398.00	-	2317.50	-	-	-	-	-	2197.50	2010.00	1329.00	2088.00	1945.00	-	-	3465.00	1462.00	1583.00	1565.00	-	2397.00	1537.00	1054.00	1442.00
1-METHYLURIC ACID (CAS# 708-79-2); (2M-H)-	-	-	-	-	-	-	-	-	-	3728.00	-	-	-	-	-	-	-	6594.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1450.00	-	-	-	-	-	-	-	-	-	1588.00	-	-
1-METHYLURIC ACID (CAS# 708-79-2); (M-H)-	16278.00	8046.00	7938.67	16670.50	12168.67	9549.33	11541.00	12462.00	21279.00	20933.50	12611.00	26240.00	8552.00	1959.00	7549.50	8650.50	9948.50	37905.50	8249.00	11486.00	10650.00	13515.00	7385.00	3569.00	10506.67	13616.00	28646.50	9432.00	-	-	15646.00	11149.50	23334.50	20548.00	-	5960.00	9554.00	5455.00	13348.00	5982.00	-	7455.00	20807.00	15193.00	7259.00	30175.00
1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)-	261651.00	131574.00	38318.33	47616.33	37533.67	35456.67	9509.00	20642.00	82899.00	47383.50	49745.00	37199.33	46007.00	2037.00	17752.67	31771.00	31082.00	104487.75	19410.50	35114.00	39089.00	24417.50	193995.00	51858.00	44979.50	55854.00	47630.67	29066.00	4168.00	-	76876.33	28124.33	60297.67	88971.67	11370.00	23006.00	13993.50	13690.00	29955.50	21783.00	25228.50	16296.00	67012.00	51487.00	22385.00	52443.50
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)-	-	-	1997.00	3853.00	1759.00	5229.50	11253.00	1685.00	6592.50	2752.50	5786.00	-	12554.00	3611.00	-	-	5621.00	-	-	-	2856.67	-	5516.00	-	2140.00	-	2790.00	3535.00	-	-	6860.00	6267.00	2834.00	7196.33	-	7499.00	5005.00	-	1102.00	5134.00	-	-	4064.00	3081.50	6984.00	1201.00
20:0 LYSO PC (CAS# 108341-80-6); (M+CL)-	-	-	-	-	-	1514.00	-	-	-	-	-	-	-	1156.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)-	-	-	-	-	-	-	-	-	-	1058.00	-	-	-	-	-	3224.00	-	-	-	-	-	-	-	-	-	-	1803.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)-	-	-	-	-	-	-	-	-	-	-	-	-	1025.00	-	-	-	-	6155.00	-	-	-	-	-	-	-	-	-	8062.00	-	-	-	-	-	-	-	2959.00	-	-	-	-	-	-	-	-	-	-
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)-	-	22108.00	-	-	-	-	30091.00	15640.00	5064.00	12918.00	18935.00	16828.00	-	-	-	-	18119.00	-	-	-	-	-	8719.00	-	16956.00	-	-	-	-	-	12201.00	20513.00	-	20595.00	-	-	4779.00	-	20538.00	-	-	6214.00	-	-	-	18832.00
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)-	6011.00	15611.00	13784.67	13159.33	17479.00	13972.00	-	-	16665.00	11507.67	17207.50	12891.33	19866.00	9552.00	17414.00	8041.50	14875.50	19795.25	9627.50	12529.50	11571.50	8259.67	11538.00	6726.00	18690.20	13687.00	17497.40	14459.00	23616.00	29170.00	16789.33	24357.67	13897.33	21297.00	14700.50	16771.50	17816.33	18961.00	23875.50	16690.00	17003.67	15366.00	19608.00	17032.00	13932.00	13604.50
2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1134.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
2^-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	13586.00	-	-	-	-	-	-	-	-
2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1438.00	-	-	-	-
2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)-	74752.00	128267.00	49718.67	123750.33	64933.00	143951.33	102987.00	93024.00	193702.00	80565.33	112769.00	118604.67	105145.00	77907.00	38531.75	187385.00	86984.00	69568.50	401045.00	79841.50	104648.67	93823.67	-	154348.00	87992.20	-	58703.40	75724.00	89029.00	113838.00	104538.33	145637.00	69927.67	172804.00	107082.00	56252.50	45524.67	103112.00	130482.50	57561.50	62712.33	3440.00	76850.00	113520.50	46865.00	91687.50
2-HYDROXYBUTYRATE (CAS# ); (M-H)-	-	-	-	-	-	-	-	-	-	2216.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2115.00	-	-	-	-	7003.00	-	-	-	-	-	17514.00	12309.00	-	-	-	-	-	-	-
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)-	6791.00	7060.00	5507.00	7462.50	5245.00	-	5880.00	9869.00	7961.00	5196.50	7954.00	5056.00	6400.00	5065.00	4902.25	5894.00	7560.00	6944.00	8016.00	4729.00	8895.00	8964.00	11584.00	9213.00	10664.25	4711.00	6166.25	-	5534.00	6571.00	6496.67	10046.50	10145.00	8473.33	10419.00	3273.00	6340.33	-	8523.00	3900.00	10818.00	11551.00	6243.00	6423.00	-	4490.00
2-METHYLMALEATE (CAS# 498-23-7); (M-H)-	7349.00	9468.00	7137.00	13124.67	9262.00	10897.50	-	-	7510.50	8205.67	3248.00	9931.00	-	-	22406.00	20295.00	4539.50	8043.00	16012.00	-	4974.00	6344.00	5323.00	-	7950.50	-	6068.50	6840.00	-	3874.00	16182.50	8266.50	9752.00	8903.33	31755.00	5825.00	6349.00	5991.00	20934.00	-	13355.50	5097.00	-	6349.00	-	5778.00
3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	5434.00	-	-	-	5517.00	-	-	-	-
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)-	9994.00	14302.00	7206.00	11230.67	9157.67	11476.67	21526.00	14247.00	12380.50	7246.67	10179.50	9063.00	15112.00	9733.00	4273.00	6455.00	8525.50	8110.00	9444.50	5811.00	7378.33	6015.67	8998.00	5840.00	8602.60	7497.00	5411.00	9028.00	6858.00	5197.00	10271.67	14313.50	13317.50	9932.33	10515.00	5191.00	9125.00	5987.00	10939.00	7208.50	6367.00	9504.00	7723.00	10061.50	3913.00	7318.50
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2802.00	-	-	-	3632.00	-	-	-	-	-
3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)-	90092.00	100489.00	107046.67	343497.00	116487.67	331504.67	224918.00	191378.00	104588.00	155102.67	67197.50	281881.33	445249.00	366730.00	136221.75	645095.50	213288.00	150460.25	761016.00	244326.00	742321.33	655763.67	212075.00	156682.00	259121.60	235190.00	262648.60	331615.00	127048.00	173267.00	315600.00	237012.67	208412.67	245154.00	195503.00	364143.50	97683.00	471362.00	246086.50	418807.00	128196.67	401875.00	198699.00	91914.50	176142.00	86515.50
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)-	50721.00	45023.00	8728.33	22627.67	10980.00	19245.00	-	24468.00	23997.00	16178.00	16531.00	26079.00	18298.00	8992.00	11292.00	33083.00	23129.50	11640.33	24271.00	22090.00	12363.50	24226.00	35954.00	36106.00	22110.33	-	16760.40	15906.00	13657.00	7301.00	28119.67	22579.00	11503.67	34262.67	20438.00	15058.50	8759.67	33095.00	17836.50	10032.00	14012.50	33850.00	7746.00	21722.50	12092.00	14507.50
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)-	5047.00	5096.00	3831.00	4226.50	1448.00	4254.00	11702.00	6752.00	2749.00	4183.00	3726.00	2974.00	2286.00	1526.00	3099.00	5143.00	3539.50	3091.50	-	2426.00	2961.00	3326.00	2770.00	1911.00	4265.75	3086.00	4068.00	-	-	-	3355.00	3144.67	-	3869.00	2130.50	1869.00	4991.00	5490.00	4227.50	2825.00	4239.67	9604.00	2239.00	4420.00	-	1433.00
3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)-	8987.00	2708.00	4056.50	-	2991.00	5582.00	17731.00	-	-	-	-	3730.00	13233.00	-	-	7758.00	1842.00	9925.00	9598.00	5723.00	8031.00	4866.00	-	-	2612.00	-	6103.67	1649.00	4223.00	-	3392.50	20138.00	-	-	9392.00	-	8212.00	23462.00	11239.50	1112.00	7662.00	10602.00	-	-	-	-
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)-	6791.00	7060.00	5507.00	7462.50	5245.00	-	7252.00	9869.00	7961.00	5196.50	7954.00	5056.00	6400.00	5065.00	4767.00	7387.00	7215.00	6944.00	8016.00	4729.00	8895.00	8964.00	11584.00	9213.00	10342.50	4711.00	6166.25	-	5534.00	6571.00	6496.67	10046.50	10145.00	8564.67	10419.00	3273.00	6340.33	-	8523.00	3900.00	10818.00	11551.00	6243.00	6423.00	-	4490.00
3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)-	261651.00	131535.00	38318.33	36583.00	29735.33	23735.00	9509.00	20642.00	83304.50	42097.50	46182.00	37199.33	46007.00	2037.00	15166.00	20705.50	31082.00	103804.75	17909.00	37781.00	27533.50	34912.50	193995.00	49616.00	32847.25	55854.00	47630.67	29066.00	4168.00	-	86041.33	12672.00	59850.67	55481.33	9752.50	7796.00	13993.50	13690.00	14392.50	13455.00	25228.50	10789.00	11371.00	51487.00	17564.00	53057.50
3-NITRO-L-TYROSINE (CAS# 621-44-3); (M+CL)-	-	-	-	-	-	2948.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)-	9674.00	11363.00	4847.00	4939.50	1209.00	5148.00	9504.00	9107.00	6351.00	9542.00	-	6540.50	-	-	3143.00	2156.00	-	4869.50	3855.00	6048.00	7213.00	5254.00	10157.00	-	5386.50	-	7511.00	2713.00	-	-	3472.00	7065.00	4604.50	5515.50	3905.00	4551.00	-	19431.00	6515.00	-	-	10382.00	-	4590.00	-	-
4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)-	-	426337.00	344006.67	411066.00	210120.50	1149883.00	237808.00	312148.00	-	-	-	2488.00	-	-	171559.00	-	-	-	-	86354.00	-	-	-	-	12111.00	-	252380.00	-	-	-	553423.00	-	107516.00	11637.00	-	-	34087.00	-	-	-	194958.50	-	-	-	-	-
4-COUMARATE (CAS# 501-98-4); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2496.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 4...	-	-	-	-	-	1395.00	7256.00	3431.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2816.00	-	-	-	-
4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)-	5047.00	5096.00	3831.00	4226.50	1448.00	4254.00	11661.00	6752.00	2749.00	4183.00	3726.00	2974.00	2286.00	1526.00	3099.00	5143.00	3549.00	3088.00	-	2426.00	2961.00	3326.00	2770.00	1911.00	4265.75	3053.00	4068.00	-	-	-	3355.00	3152.33	-	4135.00	2130.50	1869.00	4918.00	5490.00	4227.50	2825.00	2780.33	8883.00	2239.00	4084.50	-	1433.00
4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)-	2459.00	-	-	-	-	-	16472.00	2587.00	2193.00	-	-	-	-	-	-	-	-	1517.00	-	-	-	-	-	-	-	-	-	-	1631.00	-	-	-	-	-	1623.00	-	5307.00	3693.00	1548.00	-	3054.50	9105.00	-	-	-	-
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2564.00	-	-	-	-	-	-	-	-	-	-	-	-	-	1765.00	-	-	-	-	-	7377.00	-	-	-	-	-	-	-	-	-
4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)-	449196.00	345055.00	247320.67	298984.00	223842.67	350022.67	293316.00	161094.00	341323.50	213308.67	258149.00	264933.00	357890.00	163569.00	189956.50	309517.50	336115.00	266509.75	491112.50	269877.50	235982.00	244048.00	275724.00	301586.00	318158.00	359274.00	197010.00	363455.00	210012.00	237230.00	264264.33	402646.33	193063.00	358700.00	289045.00	225470.00	202510.33	453171.00	277546.00	216586.50	250537.33	457579.00	301175.00	339860.50	148991.00	259811.00
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)-	449196.00	345055.00	247320.67	298984.00	223842.67	350022.67	293316.00	161094.00	341323.50	213308.67	258149.00	264933.00	357890.00	163569.00	189956.50	309517.50	336115.00	266509.75	491112.50	269877.50	235982.00	244048.00	275724.00	301586.00	318158.00	359274.00	197010.00	363455.00	210012.00	237230.00	264264.33	402646.33	193803.33	358700.00	289045.00	225470.00	202510.33	453171.00	277546.00	216586.50	250537.33	460270.00	301175.00	339860.50	148991.00	259606.50
4-NITROCATECHOL (CAS# 3316-09-4); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1002.00	-	-	-	-	-	-	-	-	1005.00	-	-	-	-	-	-	-	-	-	-	-	-
4-NITROPHENOL (CAS# 100-02-7); (M-H)-	5348.00	5755.00	12321.50	7843.00	5535.00	5890.67	5282.00	2858.00	4915.00	-	5467.50	4793.00	6439.00	-	4279.50	4287.00	6745.50	8899.00	4450.00	3881.00	5620.33	4591.33	5278.00	7229.00	5912.50	-	5098.50	5881.00	-	5286.00	4639.33	5554.67	4616.33	7965.67	5247.50	-	6162.67	6026.00	6909.50	5255.00	7531.33	6614.00	-	5635.50	2402.00	4105.50
4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	3088.00	-	-	-	-	-	-	-	-
4-PYRIDOXATE (CAS# 82-82-6); (M-H)-	63074.00	15506.00	18664.00	10508.67	13816.33	19168.33	15972.00	8729.00	9387.00	63205.67	12307.00	14073.67	3541.00	-	7265.33	66634.00	10507.50	13642.25	51288.50	11593.00	6365.33	10885.00	17673.00	-	118472.60	11201.00	17356.50	6089.00	-	5205.00	15834.67	30623.00	18806.00	22807.33	60021.50	54225.00	16045.00	85521.00	101594.00	4350.50	12268.33	36553.00	6230.00	47956.00	-	10315.00
5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)-	-	-	1090.00	-	-	-	-	-	-	1234.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1087.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2039.00	-	1861.00	-	-
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)-	-	-	-	-	-	-	-	2592.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)-	-	619557.00	66093.00	-	-	-	-	-	-	-	-	-	-	-	-	742905.00	-	-	9983.00	-	-	-	-	-	-	-	-	-	-	-	-	3880.00	-	306901.00	-	-	277680.00	-	-	-	254643.00	-	-	-	-	-
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (2M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1345.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)-	-	2371.00	3669.50	2745.00	4167.00	2786.50	4192.00	4517.00	2842.00	1596.50	1581.00	2336.00	-	-	1500.00	1974.00	2848.00	2875.00	2639.00	-	3993.00	4456.00	-	1142.00	3122.75	2448.00	1660.00	2505.00	2127.00	-	2042.00	3769.50	2378.50	1811.50	1788.50	1596.50	2674.00	2676.00	1426.00	1524.00	2490.00	2511.00	2398.00	3210.00	1378.00	2356.00
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)-	1243.00	-	1608.00	-	1898.00	1637.00	1359.00	1439.00	1083.00	-	1166.00	1629.00	-	-	-	-	-	1470.00	1215.00	-	1517.00	1802.00	1324.00	-	1042.00	1126.00	-	-	-	1325.00	1023.00	1538.50	-	-	-	-	-	-	-	-	1599.00	-	-	-	-	-
5-OXOPROLINE (CAS# 4042-36-8); (M-H)-	95206.00	61188.00	27735.00	54184.00	41506.00	40904.67	52839.00	38381.00	60639.50	43797.33	62585.00	45133.00	65215.00	28129.00	36146.50	42736.50	49577.00	55723.75	75513.50	35302.50	44543.33	41033.00	64348.00	27278.00	60251.60	64821.00	58402.00	46628.00	25688.00	30653.00	60515.00	72229.00	57465.50	74557.67	43118.00	58605.50	43311.67	64361.00	58530.00	40386.00	36335.00	82086.00	41321.00	48953.50	26806.00	38632.50
5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)-	4400.00	7143.00	-	4760.00	-	4499.50	-	-	1809.50	-	-	4023.50	-	-	-	-	-	2041.00	-	-	-	4543.00	2368.00	-	2645.00	4439.00	1133.00	-	1633.00	-	2007.67	-	3059.00	4290.50	-	-	4570.00	-	1084.00	2008.00	-	-	-	2868.00	-	-
ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)-	-	-	12802.00	-	-	6153.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	13458.00	-	-	-	3895.00	-	-	-	-	-	-	-	-	-	4963.00	-	-	-	-	-
ADIPIC ACID (CAS# 124-04-9 ); (M-H)-	6791.00	7060.00	5507.00	7462.50	5245.00	-	7252.00	9869.00	7961.00	5196.50	7954.00	5056.00	6400.00	5065.00	4902.25	7387.00	7560.00	6944.00	8016.00	4729.00	8895.00	8964.00	11584.00	9213.00	10664.25	4711.00	6166.25	-	5534.00	6571.00	6496.67	10046.50	10145.00	8929.00	10419.00	3273.00	6340.33	-	8523.00	3900.00	10818.00	11551.00	6243.00	6423.00	-	4490.00
AHBA (CAS# 76045-71-1); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2802.00	-	-	-	3632.00	-	-	-	-	-
ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O]	50224.00	45935.00	12366.00	23087.00	10835.00	20261.00	-	24468.00	26518.00	16225.00	16012.00	23194.50	18298.00	8992.00	11115.00	34977.00	23064.50	11640.33	16887.50	22090.00	10437.00	24226.00	35843.00	36106.00	23069.00	-	16049.20	15906.00	13531.00	7301.00	28140.67	19819.33	12941.00	34367.67	11679.50	15126.50	8755.33	33641.00	22390.00	10032.00	11520.33	33850.00	3448.00	22627.50	10562.00	17771.50
ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)-	-	-	-	-	-	-	-	-	-	2216.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2544.00	-	-	-	-	7003.00	-	-	-	-	-	17514.00	12309.00	-	-	-	-	-	-	-
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	19054.00	-	-	-	-	-	-	-	-	-	-	-	-	6939.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)-	629234.00	-	637669.33	663125.00	674317.33	760292.00	730858.00	480635.00	761785.00	716729.67	754069.00	716663.33	685075.00	540130.00	545941.25	624065.50	827891.50	798162.00	1040399.00	607325.50	696708.00	718621.33	583087.00	575283.00	605128.20	664587.00	664456.20	740113.00	532336.00	628101.00	665280.67	876336.67	668869.00	1032056.67	599092.50	674056.00	582909.67	885048.00	766778.00	684785.50	660201.00	602257.00	582708.00	582042.00	-	789972.50
ARABITOL (CAS# 7643-75-6); (M+HCOO)-	61935.00	27918.00	8199.50	4150.50	11878.50	5555.67	4347.00	9089.00	10018.00	5987.00	7050.00	6799.00	-	-	7196.50	2384.00	6659.00	20967.00	3367.00	-	3035.50	-	8533.00	2654.00	4860.00	5592.00	-	3913.00	-	-	6439.50	4741.00	8736.00	9055.50	2144.00	2655.00	-	-	7536.00	3975.00	-	-	-	2840.00	-	5480.50
ARACHIDIC ACID (CAS# 506-30-9); (M-H)-	15017.00	13790.00	12684.33	13550.33	8635.67	22114.33	23154.00	10290.00	18024.00	12603.67	18896.50	15023.33	25770.00	10007.00	11306.25	12599.50	25997.00	19240.00	24327.50	10320.50	13464.00	11131.00	17310.00	13241.00	18093.00	15050.00	18941.80	14997.00	14422.00	15888.00	12752.33	23524.33	14080.33	32575.67	10706.50	17022.00	9847.67	22589.00	20390.00	19386.00	13136.33	8873.00	17006.00	11352.50	27832.00	18506.50
ARACHIDONATE (CAS# 506-32-1); (M-H)-	732036.00	774658.00	415236.67	701136.67	453196.33	615213.67	827149.00	643733.00	562266.00	628500.67	581713.50	614547.33	878153.00	581782.00	421777.75	525016.00	778269.00	596930.50	758627.00	608979.00	531001.67	501390.00	723928.00	606770.00	485592.00	882625.00	524942.60	764433.00	539333.00	565767.00	710327.33	869553.67	665138.67	891860.33	410335.50	701169.00	571315.00	841967.00	542320.50	610155.00	581686.33	925395.00	706374.00	594728.00	714435.00	749387.50
AZELAIC ACID (CAS# 123-99-9); (M-H)-	6544.00	7553.00	4299.50	6321.00	5375.50	6615.67	7171.00	6272.00	7688.00	6931.50	6241.00	4925.50	6542.00	5748.00	6188.25	8727.00	6211.50	6539.00	2654.00	5100.00	5329.33	5405.00	5128.00	3791.00	6161.60	-	5594.25	6987.00	-	5723.00	10177.00	5662.33	5829.00	5840.50	5353.50	4986.00	8076.67	7969.00	4549.00	5689.00	5875.33	7967.00	4010.00	4909.50	3468.00	7302.00
BEHENIC ACID (CAS# 112-85-6); (M-H)-	8034.00	9466.00	14040.33	11391.67	6645.67	21835.33	22457.00	8406.00	17021.00	9885.00	15042.00	15310.00	27030.00	9855.00	8290.75	14000.00	20943.50	11525.75	25152.00	7544.50	10273.00	8507.00	13925.00	9897.00	23765.00	14279.00	13857.80	13862.00	12227.00	12037.00	9044.00	24114.33	7499.00	28572.33	6923.50	15539.50	6243.00	11767.00	12778.00	14435.50	8681.33	12109.00	16655.00	15646.50	30109.00	16148.50
BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2564.00	-	-	-	-	-	-	-	-	-	-	-	-	-	1765.00	-	-	-	-	-	7377.00	-	-	-	-	-	-	-	-	-
BENZOATE (CAS# 65-85-0); (M-H)-	5047.00	5096.00	2985.00	4226.50	3385.33	4249.50	11661.00	6752.00	2802.50	4183.00	3523.00	2974.00	2286.00	1526.00	2295.00	5143.00	3549.00	3088.00	-	2426.00	2961.00	3343.50	2770.00	1911.00	4548.00	6723.00	4068.00	7846.00	-	3990.00	3355.00	3457.00	5712.67	6144.00	2130.50	1869.00	3239.00	5490.00	4459.00	2825.00	2780.33	8883.00	2239.00	4084.50	-	-
BETA-CAROTENE (CAS# 7235-40-7); (M-H)-	-	-	-	1426.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	5136.00	-	-	-	-	-	-	-	-	1567.50	-	1911.00	-	-	2109.00	-	-	-	3206.00	-	-	-
BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O]	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1595.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
BETA-MALTOSE (CAS# 69-79-4); (M+CL)-	10624.00	12670.00	12813.00	7265.67	6983.00	6590.00	12836.00	8749.00	3874.00	11964.50	8526.00	3833.50	4936.00	5380.00	4457.25	-	2451.50	6326.00	3608.00	1467.00	8811.00	4274.33	4785.00	3674.00	8947.33	-	11230.25	2982.00	2484.00	2811.00	9920.00	2951.00	9147.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3306.00	1759.00	4015.00
BILIVERDIN (CAS# 114-25-0); (M-H)-	-	-	-	3282.00	-	1745.00	-	-	1457.00	1713.00	-	-	-	-	-	-	-	2661.00	1119.00	-	-	-	-	-	-	-	1212.00	-	-	-	-	1325.50	-	1213.00	1985.00	3554.00	-	-	-	2657.00	-	2404.00	1041.00	1964.00	-	2600.00
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M-H)-	-	-	-	-	-	-	-	-	-	1432.00	1067.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	9426.00	-	-	-	-	-	-	-	-	-	-	-	-
C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3)...	-	-	-	-	-	-	1652.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
CATECHOL (CAS# 120-80-9); (M-H)-	46471.00	21982.00	21034.33	33619.00	22256.67	30113.67	36496.00	17566.00	31951.00	40402.67	13356.00	37575.00	-	13888.00	23147.67	29646.50	25253.50	33573.50	54944.00	20632.50	14394.33	11236.50	34116.00	-	31790.20	105280.00	26147.33	12811.00	12640.00	17671.00	54007.00	12226.00	129685.00	42749.00	14044.00	17129.00	26723.67	27886.00	38781.50	13321.00	19118.33	19977.00	38915.00	21186.00	-	34883.00
CELLOBIOSE (CAS# 528-50-7); (M+CL)-	10624.00	12670.00	12813.00	7371.67	6983.00	6590.00	12836.00	8749.00	3874.00	11964.50	8526.00	3833.50	4936.00	5380.00	4554.75	-	2451.50	6354.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	2982.00	2484.00	2811.00	9920.00	2951.00	9147.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
CHOLATE (CAS# 81-25-4); (M-H)-	-	-	-	-	-	-	-	-	11178.00	-	4712.00	1000.00	-	-	1019.00	-	-	-	-	-	6178.00	13320.00	-	-	2451.00	-	2302.00	-	-	-	-	-	-	-	-	-	-	-	-	-	1600.00	-	-	-	-	-
CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)-	126385.00	93519.00	95477.00	113365.00	82992.33	198515.67	137299.00	50057.00	122680.50	103501.67	168235.00	162065.33	178160.00	53128.00	72537.50	113859.50	239807.00	145956.75	255775.00	94104.50	131974.00	128550.00	176344.00	94181.00	122581.20	70275.00	143722.00	77393.00	73206.00	78074.00	113683.00	219029.00	101497.67	344695.33	90465.00	145211.50	39918.67	275121.00	165767.50	166403.00	77674.33	92825.00	109774.00	118860.00	269210.00	179631.00
CIS-ACONITATE (CAS# 585-84-2); (M-H)-	30444.00	16927.00	-	-	-	1631.00	10525.00	-	9787.00	6383.00	-	5458.00	-	-	-	11236.00	-	3266.50	8207.00	-	-	-	-	-	4104.00	-	2335.00	-	-	-	3967.00	13172.00	-	6710.00	8158.00	-	2531.00	-	7950.00	-	-	4153.00	-	-	-	-
CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)-	3615605.00	3069592.00	3083343.33	3291918.33	3568206.00	3605381.33	3707729.00	2542786.00	4097076.00	3577132.33	3888976.00	3491684.33	2997027.00	2621424.00	2711378.25	2948818.50	4219867.00	4577482.00	5007165.00	3116642.50	3481249.67	3310481.67	3144757.00	2939565.00	3199863.20	3616753.00	3312278.60	3588089.00	2736228.00	3407322.00	3507604.00	4510438.00	3289778.67	5239381.33	2945039.50	3410791.00	2845591.33	5112100.00	4273375.00	3691392.00	3408478.67	3320771.00	3139307.00	3156727.00	3561656.00	4167562.00
CIS-ZEATIN (CAS# 1637-39-4); (M+CL)-	1193332.00	1179153.00	1018868.00	1224999.00	1069710.00	1258606.33	1245121.00	1119446.00	1143811.50	997521.67	1358309.50	1071528.33	1411894.00	1236517.00	1030920.75	968818.00	1313945.00	1380959.50	1091510.00	968091.50	1276564.33	1081318.67	1360528.00	1241684.00	1215893.00	1428373.00	940854.00	1251289.00	1117671.00	1285278.00	1163460.00	1244617.33	990062.33	1253923.00	1186779.00	989753.00	1187229.00	1368732.00	1320082.50	985793.00	1248240.33	1426999.00	1119376.00	1147567.00	821837.00	1088536.00
CIS-ZEATIN (CAS# 1637-39-4); (M-H)-	1898751.00	1979716.00	1527173.67	1803733.67	1688041.67	1946775.00	1763369.00	1645516.00	1608056.50	1531682.00	1894383.50	1647251.00	2191503.00	1884796.00	1547728.50	1445681.50	1985840.00	2129989.00	1709185.00	1479315.00	2036830.67	1680593.00	2024144.00	1843586.00	1853464.40	2238284.00	1412318.40	1986221.00	1714270.00	2061792.00	1803660.33	1888226.33	1606607.67	1901822.33	1748118.00	1468451.00	1902647.00	2100439.00	2058565.00	1578801.50	1952605.00	2246055.00	1674104.00	1804857.50	1272381.00	1638996.00
CITRAMALATE (CAS# 2306-22-1); (M-H)-	22549.00	22121.00	-	3785.50	-	3392.50	-	-	9380.50	31505.00	2944.00	13003.00	-	-	-	-	-	-	27005.00	-	-	3975.00	-	-	9546.67	-	-	-	-	-	7348.00	9814.00	-	6106.00	2293.00	-	-	21412.00	13665.00	-	-	4142.00	12026.00	-	-	-
CITRATE (CAS# 77-92-9); (M-H)-	95511.00	120431.00	10476.00	20118.33	15308.00	35593.67	67286.00	46881.00	70403.00	25644.00	24796.00	38242.33	12760.00	1325.00	22097.67	34648.50	23752.00	15593.50	31466.50	24412.00	19869.00	28574.00	25117.00	7875.00	33759.20	10254.00	57662.33	27566.00	38060.00	9227.00	39801.33	30057.00	45149.00	50617.00	40181.50	25935.50	11408.00	51740.00	31505.50	10750.50	8202.67	9719.00	19966.00	45278.50	21462.00	34329.00
CITRULLINE (CAS# 372-75-8); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1587.00	-	5915.00	-	-	-	3007.00	3223.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-
CORTICOSTERONE (CAS# 50-22-6); (M+CL)-	-	-	4716.00	-	-	-	-	-	-	-	-	-	-	-	1614.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1133.00	-	-	-	-	-
CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)-	2124.00	-	7700.00	-	-	1522.00	-	-	-	-	-	1028.00	-	-	3062.00	-	-	-	1059.00	-	-	-	-	-	2893.00	-	2788.00	-	-	-	2854.00	1414.00	2602.00	1491.00	-	-	-	1842.00	-	-	3820.50	1546.00	-	1667.00	1462.00	-
CORTISOL 21-ACETATE (CAS# 50-03-3); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1509.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
CORTISOL (CAS# 50-23-7); (M+CL)-	85424.00	35186.00	33543.67	28297.00	38333.33	47064.67	39480.00	50544.00	48701.00	32571.00	35935.50	69384.00	20279.00	23411.00	47902.00	33773.00	33283.00	46663.00	71985.50	75230.50	25896.33	40966.67	41025.00	68098.00	47614.40	40779.00	51310.00	70411.00	39325.00	39715.00	59379.00	59601.33	36148.67	58570.67	30034.50	36050.00	25551.33	91484.00	40210.00	23388.50	51267.00	82553.00	64802.00	51274.50	85039.00	57566.50
CORTISOL (CAS# 50-23-7); (M+HCOO)-	328648.00	133125.00	119218.67	104366.33	142510.67	176775.00	150907.00	183233.00	189929.00	124990.33	133119.00	244006.67	81552.00	87638.00	168293.25	119108.50	125736.50	176421.75	255010.50	273457.50	100622.00	148828.67	167212.00	242950.00	174092.20	153156.00	186834.80	263355.00	146810.00	160758.00	215742.33	216656.67	142479.00	218797.00	110256.50	131567.00	96417.67	320753.00	146025.00	92749.00	194048.67	295421.00	246529.00	188913.50	290074.00	212199.00
CORTISONE (CAS# 53-06-5); (M+CL)-	21606.00	13829.00	14931.67	13733.67	18407.00	15714.67	12072.00	14651.00	20596.00	18313.67	17480.50	26275.67	14919.00	13097.00	19659.50	18687.50	19920.50	19124.75	25247.50	27242.50	13862.67	19786.00	15981.00	19089.00	20351.20	26610.00	18324.80	27737.00	21574.00	25560.00	20453.00	25703.67	16627.67	25340.67	17360.00	20198.50	14857.00	44146.00	23711.00	16595.50	19559.67	35992.00	29228.00	30338.50	26294.00	27507.00
CORTISONE (CAS# 53-06-5); (M+HCOO)-	47807.00	33984.00	33122.67	30805.33	41611.67	37138.67	25055.00	29903.00	52043.00	39588.33	39893.50	58441.67	34031.00	28858.00	42796.25	41656.50	45412.00	43899.50	55110.00	63608.50	33574.00	42039.33	37603.00	39282.00	45925.40	57246.00	42994.60	68815.00	46992.00	57081.00	47402.67	59049.67	35633.00	56641.00	39282.50	43913.00	34164.00	96912.00	55968.50	38183.00	45021.67	80921.00	67037.00	69683.50	56491.00	59369.00
CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)-	6544.00	6693.00	4299.50	6321.00	5375.50	6615.67	7171.00	6272.00	7688.00	6931.50	6602.00	4964.00	7414.00	5748.00	6450.50	5592.00	6486.00	6184.50	2654.00	5100.00	4933.67	5851.50	5128.00	3790.00	5954.20	-	5419.50	5976.00	-	5723.00	10805.33	5419.00	5829.00	5840.50	5353.50	4323.00	8076.67	7969.00	4901.50	4574.00	5576.33	6945.00	4010.00	4909.50	3468.00	6550.00
D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)-	46102.00	33373.00	10667.67	14704.33	13643.50	14846.33	9925.00	13400.00	16131.00	9689.67	13528.50	6873.33	6834.00	4674.00	8561.33	12025.50	9069.00	14218.75	8993.50	7369.50	10264.50	7159.50	31135.00	12934.00	14962.60	11625.00	20268.67	9769.00	9330.00	7834.00	11892.00	12212.00	13616.33	10953.00	6058.00	8140.00	6334.00	27379.00	13295.50	-	7507.33	10418.00	2845.00	10726.50	4533.00	6249.00
DECANOATE (CAS# 334-48-5); (M-H)-	6069.00	3418.00	2240.00	3200.00	3100.50	2904.33	3099.00	2519.00	4387.50	3195.00	3865.50	2682.00	2904.00	2907.00	2284.00	4042.00	2217.50	4526.50	3775.50	2910.00	2750.67	1044.00	2926.00	3112.00	3455.33	3734.00	3048.00	2628.00	-	2878.00	2454.00	2747.50	2947.50	4039.00	3816.00	2640.00	4462.33	4384.00	3929.50	2329.50	5153.33	3388.00	1868.00	1833.00	-	2778.00
DEHYDROASCORBATE (CAS# 490-83-5); (M-H)-	-	-	-	-	-	1631.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1878.00	-	9170.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2274.00	-	-
DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)-	16814.00	17027.00	16913.33	17092.00	14158.00	21660.50	12306.00	10283.00	20255.00	15947.00	18344.50	19473.33	24529.00	-	13726.00	16974.00	23921.50	17267.00	19043.50	20040.00	18336.33	18482.00	-	19043.00	17875.50	18482.00	13990.00	18350.00	17296.00	18624.00	23244.00	22816.33	16030.50	24389.33	21907.00	17052.00	10505.00	11281.00	20198.00	18179.50	15296.00	28462.00	19481.00	22399.00	18591.00	18380.00
DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)-	8532.00	14181.00	4084.00	7870.50	2909.00	9888.50	33103.00	-	24039.00	20397.50	10402.00	20550.00	-	3254.00	14372.75	26539.00	9266.00	9933.67	31052.00	21710.00	8453.00	35629.00	-	-	11294.67	8989.00	4306.00	29602.00	-	-	28893.33	-	28843.00	-	-	5786.50	15062.00	38260.00	6402.00	-	10230.00	-	-	18204.00	5629.00	14879.00
DEOXYURIDINE (CAS# 951-78-0); (M+CL)-	-	11285.00	6128.00	1989.00	13213.00	9738.50	-	-	17749.00	10234.00	15331.00	15920.00	12444.00	5876.00	11495.00	9025.00	11417.00	8626.00	6291.00	15377.00	7601.50	17414.00	10921.00	-	12893.75	12673.00	11943.00	13926.00	-	4620.00	12667.00	6083.00	10647.00	18178.00	7757.00	13079.50	9101.00	21632.00	14626.00	14849.00	8416.50	18696.00	8086.00	14329.00	-	11194.00
DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)-	-	-	-	-	27661.00	-	4256.00	-	-	-	-	-	-	-	-	-	-	8011.00	-	-	-	-	-	-	3037.00	-	-	-	-	-	-	-	-	-	-	-	-	1341.00	-	-	-	-	-	-	-	-
D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O]	-	-	-	-	-	2886.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
D-LYXOSE (CAS# 1114-34-7); (M-H)-	10510.00	18975.00	7695.00	10261.67	4868.00	12592.50	20741.00	13941.00	7645.00	32600.00	4103.00	9280.00	3280.00	-	7066.50	8735.00	3797.00	8714.50	19215.00	1454.00	3317.00	-	9942.00	-	11750.50	16118.00	11996.33	-	-	-	10791.00	6309.50	11742.50	13030.00	4859.00	-	8885.50	11255.00	14959.50	2077.00	4831.67	7169.00	-	-	-	-
D-LYXOSE (CAS# 1114-34-7); (M+HCOO)-	43909.00	31266.00	11843.67	14704.33	13746.50	14846.33	9734.00	12801.00	16093.50	9689.67	13528.50	6873.33	6834.00	4674.00	8316.25	12025.50	7819.00	14571.50	8993.50	7369.50	10264.50	7159.50	31135.00	12934.00	14962.60	11625.00	20423.00	9769.00	9330.00	7869.00	10127.33	11794.67	13616.33	10984.00	6058.00	8140.00	6394.00	27385.00	13295.50	-	7507.33	10418.00	2845.00	10726.50	5805.00	6187.50
D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O]	-	-	-	-	-	2886.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)-	391107.00	469129.00	284274.67	535181.67	280426.67	811481.33	481771.00	376637.00	303906.50	501920.33	343665.00	602058.67	537173.00	315243.00	258436.75	1049732.00	648735.00	403178.75	1172226.00	551586.00	607596.00	603165.00	503593.00	376318.00	446377.40	277902.00	415631.60	404325.00	493875.00	432892.00	507186.67	517344.00	611589.00	692904.00	492724.50	336856.00	345634.67	759108.00	902194.50	275697.00	465628.33	870079.00	288730.00	450595.50	429727.00	512533.50
D-PSICOSE (CAS# 551-68-8); (M+CL)-	953115.00	674813.00	385913.33	504986.00	502985.67	486990.33	397571.00	334749.00	599493.00	356907.67	569694.50	410722.00	441838.00	394757.00	409652.00	411086.50	466092.00	530691.25	474918.50	329153.50	544541.00	393268.33	861865.00	677320.00	531746.50	662751.00	490061.60	636555.00	401833.00	549932.00	467352.33	519732.67	567997.00	522686.00	381609.50	403625.50	460274.67	557244.00	528611.50	409450.00	474400.00	545111.00	382077.00	479607.50	261288.00	394133.50
D-TAGATOSE (CAS# 87-81-0); (M+CL)-	954601.00	674813.00	385913.33	504986.00	503009.00	487089.33	397571.00	333181.00	599177.00	356907.67	571475.50	411015.33	441838.00	391750.00	410320.00	412712.50	469500.00	530997.75	472985.50	329680.00	546355.00	393851.00	861865.00	677320.00	532168.00	662751.00	488810.60	636555.00	401833.00	549932.00	468528.00	521498.67	567997.00	520637.67	382791.50	403625.50	460408.33	561811.00	528611.50	409325.50	474400.00	545111.00	386164.00	479619.00	263558.00	394133.50
ELAIDIC ACID (CAS# 112-79-8); (M-H)-	3615605.00	3069592.00	3083343.33	3291918.33	3568206.00	3605381.33	3707729.00	2542786.00	4097076.00	3577132.33	3888976.00	3491683.67	2997027.00	2621424.00	2711378.75	2948818.50	4219072.00	4577482.00	5007165.00	3116642.50	3481249.67	3310481.67	3144757.00	2939565.00	3199863.20	3616753.00	3312278.60	3588089.00	2736228.00	3407322.00	3507604.00	4510438.00	3289778.67	5239381.33	2945039.50	3413243.50	2845591.33	5111860.00	4273375.00	3691392.00	3408478.67	3320771.00	3139307.00	3156727.00	3561656.00	4167562.00
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)-	401509.00	412378.00	432217.33	444264.00	387644.00	429195.33	404868.00	363841.00	395805.50	395203.33	423552.50	415750.67	498744.00	480983.00	452588.00	403868.50	446960.50	473226.50	431752.00	401949.00	410299.33	422209.00	462854.00	501900.00	423091.60	425325.00	356388.00	425121.00	467665.00	506121.00	423423.67	380217.00	327672.00	402175.67	437302.00	430793.00	421192.67	616386.00	431199.50	395309.00	411096.67	443612.00	410393.00	411245.00	372108.00	399988.50
EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)-	2169317.00	2178868.00	2166927.00	2241175.67	1982228.33	2250961.00	2057727.00	1907743.00	2119545.50	2024726.00	2227900.50	2124529.33	2639093.00	2409132.00	2282199.25	2032260.00	2345514.00	2474802.00	2249468.50	2093192.50	2235238.00	2138016.33	2511428.00	2519030.00	2143879.40	2218409.00	1809995.20	2288794.00	2325710.00	2749264.00	2177228.67	1971623.33	1688666.67	2084459.00	2214214.00	2153374.50	2244856.67	3197586.00	2277685.00	2067824.00	2197004.67	2344337.00	2102770.00	2158559.00	1859091.00	2014583.50
ERUCIC ACID (CAS# 112-86-7); (M-H)-	5322.00	4761.00	5476.00	8136.00	5737.50	16440.00	12596.00	4026.00	7336.50	4570.33	7518.00	9641.67	12326.00	3233.00	3303.50	6344.50	13561.00	7102.25	11612.00	3952.50	5743.00	5380.67	10434.00	5381.00	7196.60	4022.00	7198.20	4901.00	3371.00	4509.00	4959.67	13754.33	13769.50	14704.33	3456.50	5103.00	2335.67	12886.00	9089.50	6053.50	3507.67	4543.00	4631.00	4896.00	14731.00	6953.50
ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)-	-	3584.00	-	1786.00	3601.00	4045.00	-	-	4205.00	3582.00	2241.00	3162.50	2495.00	-	-	-	1948.00	1741.00	-	-	-	-	2052.00	-	4210.00	-	-	-	-	-	-	3644.00	3178.00	5827.50	-	-	-	-	3805.50	-	2692.00	4188.00	-	-	-	-
FERULATE (CAS# 1135-24-6); (M-H)-	-	-	-	3107.00	-	3995.00	-	-	-	7270.00	-	-	-	-	-	1182.00	-	-	3028.00	-	-	-	-	-	2839.00	6087.00	-	-	-	-	-	-	3009.00	2004.00	-	-	-	-	2530.00	-	-	-	-	-	-	-
FRUCTOSE (CAS# 57-48-7); (M+CL)-	953115.00	674813.00	385913.33	504986.00	503009.00	487089.33	397571.00	334749.00	599177.00	356907.67	571475.50	411015.33	441838.00	394757.00	409652.00	412712.50	469500.00	530997.75	476120.00	329680.00	546355.00	395295.33	861865.00	677320.00	532168.00	662751.00	488810.60	636555.00	401833.00	549932.00	468528.00	518615.33	567997.00	520637.67	382791.50	403625.50	460408.33	561811.00	528611.50	408701.50	474400.00	545111.00	386164.00	480361.50	263558.00	394133.50
FUMARATE (CAS# 110-17-8); (M-H)-	-	-	-	1074.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
GALACTURONIC ACID (CAS# 91510-62-2); (M-H)-	3896.00	2429.00	1085.00	2534.50	3195.00	8753.00	3116.00	4543.00	-	-	2747.00	-	1746.00	-	4545.00	2711.50	-	3500.00	2120.00	-	2293.50	-	8019.00	-	5540.50	1444.00	4208.00	-	-	1687.00	4736.00	2052.50	12578.50	1219.50	-	3048.00	11789.00	-	-	-	7263.50	-	1084.00	-	-	-
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)-	629234.00	-	637669.33	663125.00	674317.33	760292.00	730858.00	480635.00	761785.00	716729.67	754069.00	716663.33	691498.00	540130.00	545941.25	624065.50	824368.00	798162.00	1040399.00	607325.50	696708.00	718621.33	583087.00	575283.00	605128.20	664587.00	664456.20	740113.00	532336.00	628101.00	659564.33	876336.67	668869.00	1032056.67	599092.50	674056.00	582909.67	885048.00	766778.00	684785.50	660201.00	602257.00	582708.00	582385.50	-	789972.50
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)-	2301.00	2852.00	3874.50	4994.33	16785.50	3832.33	3216.00	2052.00	3607.00	5743.00	3120.50	5131.67	14876.00	11551.00	6657.75	5444.00	10433.00	11489.25	5108.50	4606.50	3551.50	6010.00	-	2976.00	5573.00	2629.00	4900.25	-	-	3770.00	4836.00	2578.00	5322.00	6380.33	4395.50	8513.00	4453.67	31845.00	5498.50	7070.00	5863.00	9114.00	3929.00	6833.50	3889.00	6095.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)-	4416.00	5135.00	3165.00	4568.50	-	5241.00	-	-	5218.50	4336.50	5576.00	6659.00	-	4525.00	6990.00	-	4277.00	5684.00	3866.00	4293.00	3912.00	4166.00	4425.00	4624.00	5761.33	-	5743.00	5404.00	4402.00	6439.00	6568.00	-	6197.00	5130.00	6347.00	-	5651.00	-	6088.00	-	-	-	-	-	-	4602.00
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)-	84871.00	83484.00	98186.33	87747.33	97243.67	89045.33	84248.00	72489.00	75263.00	76174.33	78616.00	87461.67	133089.00	103405.00	88173.50	82198.50	102565.50	124830.50	83061.50	80173.50	86603.67	83350.00	79439.00	82077.00	87662.40	98547.00	71533.60	87077.00	71351.00	99329.00	90381.00	96121.67	70969.33	100680.00	82397.50	94649.50	91491.33	164263.00	101664.00	94450.00	99521.67	112732.00	86025.00	99462.50	66861.00	87598.50
GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O]	95511.00	85930.00	10612.00	29249.50	17096.00	51889.50	56401.00	46881.00	8434.50	22677.67	1553.00	4299.50	13091.00	1870.00	21313.67	-	25136.00	9485.00	31466.50	27562.00	19249.00	27272.33	28558.00	9875.00	16730.67	6752.00	37933.33	27566.00	36674.00	9227.00	38605.00	16940.33	45004.00	49025.00	11659.00	26642.00	11413.50	57340.00	17358.00	22237.00	8899.00	42325.00	-	45278.50	21065.00	22652.00
GLUCONIC ACID (CAS# 526-95-4); (M-H)-	46102.00	33373.00	10667.67	14704.33	11949.67	14846.33	9925.00	13400.00	16131.00	9689.67	13528.50	5517.00	6834.00	4674.00	7899.25	12025.50	9069.00	14218.75	8993.50	7369.50	9459.33	5990.00	31135.00	12934.00	14962.60	11625.00	20268.67	9769.00	9330.00	7834.00	11892.00	12212.00	13616.33	10953.00	6058.00	8140.00	5873.67	27379.00	13295.50	6013.50	7507.33	10418.00	2845.00	10726.50	4533.00	6249.00
GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O]	10624.00	12670.00	-	-	-	6603.00	-	8749.00	-	22365.00	8526.00	-	4936.00	-	2988.00	-	1691.00	3284.00	3608.00	1467.00	7824.00	3499.00	-	3674.00	8947.33	-	8219.50	3458.00	2484.00	2811.00	9920.00	2951.00	11017.50	7322.00	2608.00	8815.00	85965.00	10169.00	-	2352.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
GLUCOSE (CAS# 50-99-7); (M+CL)-	954601.00	674813.00	385913.33	504986.00	503009.00	487089.33	397571.00	334749.00	599177.00	356907.67	571475.50	411015.33	441838.00	391750.00	410320.00	412712.50	469500.00	530997.75	472985.50	329680.00	546355.00	393851.00	861865.00	677320.00	532168.00	662751.00	488810.60	636555.00	401833.00	549932.00	468528.00	518615.33	567997.00	520637.67	382791.50	403625.50	460408.33	561811.00	528611.50	409325.50	474400.00	545111.00	386164.00	479367.00	263558.00	394133.50
GLUCURONIC ACID (CAS# 6556-12-3); (M-H)-	3896.00	2429.00	1085.00	2856.50	2633.00	8753.00	3116.00	4543.00	-	-	2747.00	-	1746.00	-	4009.00	2711.50	-	3500.00	2120.00	-	2293.50	-	8019.00	-	5540.50	1444.00	3773.50	-	-	1687.00	4736.00	2052.50	12578.50	1219.50	-	3048.00	11789.00	-	1478.00	-	7263.50	-	1084.00	-	-	-
GLUTAMATE (CAS# 56-86-0); (M-H)-	-	2643.00	-	4629.00	-	2170.00	-	4217.00	1598.00	-	1339.00	-	-	-	-	-	-	1964.00	3194.00	-	1504.00	-	-	-	1717.00	-	3715.50	-	1877.00	-	2142.00	2826.00	-	2825.00	1100.00	-	2650.00	6405.00	-	-	2052.00	3016.00	-	-	-	-
GLUTAMINE (CAS# 56-85-9); (M-H)-	9117.00	4972.00	5800.50	-	8857.50	5778.00	-	-	6889.00	4046.50	9343.00	4741.00	-	-	5854.00	5349.50	-	4837.00	4233.00	-	-	4020.00	-	6649.00	6167.00	-	5572.00	7253.00	-	-	6730.00	6930.00	8398.00	5147.00	5320.50	6138.00	5088.00	-	6834.00	-	6700.00	-	-	-	-	4636.00
GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O]	50721.00	45023.00	5604.00	25363.00	7339.50	22189.00	-	24468.00	23997.00	14971.00	20085.00	-	-	-	13490.00	33083.00	-	5680.00	24271.00	-	21532.00	20610.00	-	-	-	-	15873.33	-	13657.00	-	32662.50	11270.00	9654.50	33712.50	-	20781.00	13604.00	-	7219.00	10032.00	14012.50	33850.00	7746.00	21722.50	12092.00	14507.50
GLYCOCHOLATE (CAS# 475-31-0); (M-H)-	-	-	5232.50	1533.00	13304.00	-	-	-	40655.00	2538.50	6640.00	1117.00	1221.00	-	1488.50	1590.00	6635.00	2572.00	1260.50	-	2229.00	-	-	-	2212.00	3636.00	-	-	-	-	5525.00	3614.50	3587.00	-	2565.00	-	7290.00	-	-	-	29677.00	-	-	2381.00	-	-
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)-	4447.00	-	-	-	-	1267.00	-	-	1616.00	-	-	-	-	-	-	-	-	-	-	-	-	1462.00	-	-	1330.00	-	-	-	-	-	1885.00	2560.00	-	1003.00	-	-	-	-	-	3961.00	-	-	3382.00	2000.00	-	-
GUANOSINE (CAS# 118-00-3); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1412.00	-	-	-	-	-	-	-	-	-	-	-
GUANOSINE (CAS# 118-00-3); (M-H)-	6001.00	9060.00	-	-	-	2708.00	6436.00	7551.00	11662.00	-	-	-	-	1914.00	-	1679.00	10985.00	4615.00	-	2332.00	-	-	-	7219.00	5180.00	-	5058.00	11302.00	-	-	2321.00	-	-	-	1759.00	-	-	2695.00	1857.00	-	2512.00	-	3325.00	1773.00	-	-
HEPTADECANOATE (CAS# 506-12-7); (M-H)-	137937.00	132049.00	131399.67	146144.33	121010.33	164101.33	137260.00	75365.00	141088.50	142100.00	151368.50	146478.00	174864.00	87391.00	122406.50	115051.50	203722.50	193000.75	162271.00	122577.00	159093.00	147178.00	110868.00	90346.00	138276.80	115173.00	148829.40	188866.00	137122.00	143318.00	139415.00	249666.33	143667.67	252144.00	117510.00	131321.00	116259.00	198321.00	179998.50	146726.50	148969.33	125233.00	140626.00	111147.50	207712.00	172198.00
HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)-	7625.00	11050.00	9105.67	10502.33	7278.00	10914.00	17414.00	10443.00	13731.50	6674.67	9586.00	10148.00	15084.00	10515.00	7173.00	8983.50	9745.50	10961.50	18798.50	7116.50	11083.00	7517.33	10468.00	12028.00	17258.00	9996.00	8246.20	9533.00	7842.00	12112.00	8011.00	15137.67	6024.67	11273.33	6856.00	11304.00	7089.67	9604.00	6751.50	9011.50	7692.00	8848.00	11621.00	9925.00	9009.00	10873.00
HIPPURATE (CAS# 495-69-2); (M-H)-	74919.00	89113.00	30363.00	14371.33	39258.67	23631.00	56571.00	17187.00	45495.50	295284.67	20054.00	40679.00	20735.00	47358.00	35101.00	109163.00	94729.50	133741.00	39387.50	132120.00	42394.67	25223.67	27695.00	10414.00	132171.20	64102.00	83176.40	45625.00	21061.00	19724.00	51211.33	163730.00	190216.00	45756.33	23917.50	25309.50	32636.67	521597.00	42254.00	32547.50	39831.67	43857.00	73037.00	24631.50	31405.00	133770.50
HOMOGENTISATE (CAS# 451-13-8); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2024.00	-	-	-	-	-
HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)-	308659.00	299864.00	316232.33	251924.67	285861.00	1143308.67	333612.00	1414883.00	1437742.00	258025.00	801101.00	317044.00	550777.00	259475.00	261381.50	261559.50	373951.50	281617.25	143002.50	226582.00	291718.00	360552.00	256927.00	310096.00	320542.60	375838.00	341550.60	306403.00	243258.00	312816.00	276414.33	311723.33	741334.00	402282.33	229320.50	379239.50	288065.00	462010.00	286275.00	239327.00	272403.33	307051.00	310294.00	214901.50	250776.00	280288.50
HYPOXANTHINE (CAS# 68-94-0); (M-H)-	13976.00	28259.00	-	-	50494.00	18150.00	15866.00	17924.00	53147.00	7454.00	22625.00	1573.00	50059.00	-	-	22755.00	9750.00	-	-	18399.00	17137.00	6326.00	9596.00	-	11438.00	18153.00	8127.00	5883.00	-	-	-	54569.00	-	11685.00	-	-	11807.00	-	30302.50	-	6964.00	-	-	19503.50	-	25285.00
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	12178.00	-	-	-	-	-	-	-	-	-
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1291.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)-	-	3657.00	-	2192.00	-	-	-	-	-	-	-	-	-	-	4235.00	-	6927.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	4850.00	27933.50	-	-	2924.00	-	-	-	-	-	-
IBUPROFEN (CAS# 15687-27-1); (M-H)-	-	-	-	4426.00	1153.00	-	-	-	-	-	-	2542.00	-	-	88496.00	-	23613.00	-	2940.00	-	-	-	-	-	-	-	2278.00	-	-	-	-	-	-	-	-	10678.00	82589.50	-	-	4995.00	-	-	-	-	-	-
INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)-	-	1100.00	-	1165.00	-	1498.00	1104.00	-	-	-	-	-	-	1009.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2122.00
INOSINE (CAS# 58-63-9); (M+CL)-	-	-	16245.00	11400.50	14114.33	20341.00	36425.00	25414.00	35622.00	19352.00	9293.00	7119.50	22490.00	24589.00	11174.00	12190.00	24180.00	24925.67	-	29120.50	8016.67	10076.00	23216.00	45592.00	19225.00	13041.00	28190.00	33801.00	13152.00	7317.00	18301.00	10733.00	1075.00	-	16434.50	-	8748.33	15333.00	27699.00	23198.00	13944.33	15397.00	24125.00	14403.00	-	19917.00
INOSINE (CAS# 58-63-9); (M-H)-	91381.00	106781.00	18059.67	17175.00	26043.00	27242.33	67646.00	48172.00	39853.00	21418.33	11864.00	13909.00	9990.00	43826.00	21120.67	29331.00	51805.50	49080.33	-	34964.00	15167.00	17190.00	35422.00	99203.00	23752.80	24543.00	23264.33	76086.00	11915.00	10438.00	27559.67	16349.33	6268.67	2909.00	32121.50	9380.00	15989.67	36105.00	29800.00	48253.00	29077.67	6951.00	51240.00	25876.00	6537.00	32759.00
ISOCITRATE (CAS# 320-77-4); (M-H)-	95511.00	120431.00	10863.67	20094.00	15308.00	51889.50	62564.00	46881.00	9907.50	25643.33	3951.50	37667.33	12558.00	1870.00	22394.00	35140.50	25136.00	15549.00	31466.50	26064.50	19732.50	27500.33	25070.00	7875.00	26148.20	10032.00	38031.67	27566.00	38060.00	9227.00	39801.33	16582.67	45149.00	50617.00	40181.50	26642.00	11413.50	54326.00	34274.50	22237.00	9131.33	-	19966.00	45278.50	21462.00	32747.00
ISOLEUCINE (CAS# 73-32-5); (M-H)-	-	4567.00	7559.00	15817.00	11440.00	9084.00	6848.00	6739.00	9155.00	11123.50	-	13776.00	13624.00	11451.00	5564.33	15590.00	10767.00	14043.33	10047.00	8192.00	17008.00	13000.00	-	-	20897.50	11109.00	8508.67	-	14699.00	13877.00	18171.00	15267.50	8038.00	21243.50	7151.00	15945.00	8527.50	25338.00	7030.00	8925.00	10281.50	-	-	14962.00	-	12358.00
ITACONATE (CAS# 97-65-4); (M-H)-	-	6901.00	7352.00	26884.00	-	14191.00	-	-	1876.00	13466.00	-	5422.00	-	-	22406.00	20295.00	3381.00	7648.00	16096.00	-	-	-	-	-	13567.00	1273.00	8770.00	-	-	-	25994.00	-	9231.00	10743.00	28541.00	-	-	-	36413.00	-	4046.00	-	-	-	-	-
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)-	6834.00	7526.00	8041.33	7839.33	9307.00	8454.33	7148.00	5855.00	8271.50	7453.67	7556.00	7158.00	9592.00	10269.00	9201.00	7432.00	8497.00	8891.00	8118.00	6804.50	7925.33	8599.33	8379.00	8866.00	7721.00	8428.00	7966.67	6882.00	10648.00	12212.00	7497.00	7128.67	7201.50	7221.33	7805.00	8359.50	9616.33	23324.00	7956.00	7511.50	7153.67	9875.00	7326.00	7986.00	6486.00	7402.50
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)-	446091.00	369245.00	339907.33	370419.33	364361.67	393826.67	434173.00	324380.00	433368.50	317530.00	382765.00	333304.33	430631.00	367928.00	359304.25	321465.00	416909.00	463338.00	359807.00	326256.50	407455.33	352591.33	451468.00	396879.00	345599.00	468655.00	308170.80	396137.00	362337.00	521518.00	392489.00	408074.00	305007.33	406958.00	350298.00	372881.00	389469.00	556632.00	434402.50	343471.00	382174.33	433657.00	390467.00	400981.00	286979.00	339912.00
KYNURENINE (CAS# 343-65-7); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1101.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)-	52099.00	44313.00	34673.67	41073.33	45687.67	44921.00	38385.00	30915.00	50362.50	46965.33	58906.50	51661.33	88940.00	50363.00	43937.00	35808.00	51557.50	62955.25	55750.00	35954.50	68485.50	46672.00	41140.00	37296.00	41586.20	60260.00	32451.40	46277.00	46340.00	65645.00	41572.33	55729.50	47333.00	54610.67	50647.00	39541.50	48737.67	44144.00	63458.50	46376.50	41516.67	48590.00	44342.00	42148.50	30487.00	45423.00
LACTOSE (CAS# 63-42-3); (M+CL)-	10624.00	12670.00	12813.00	7371.67	6983.00	6590.00	12836.00	8749.00	3874.00	12529.00	8526.00	3833.50	4936.00	5380.00	4554.75	-	2772.50	6538.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	3458.00	2484.00	2811.00	9920.00	2951.00	9147.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
LACTOSE (CAS# 63-42-3); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1057.00	-	-	-	-	-	-	-	-	-
LAURIC ACID (CAS# 143-07-7); (M-H)-	10235.00	9093.00	6058.33	6952.33	8219.67	9279.33	6676.00	4847.00	10929.00	10005.67	10309.00	9486.33	5206.00	4463.00	7380.75	13237.50	9360.00	18869.00	16599.50	9379.00	10451.00	7729.33	5720.00	6953.00	11422.60	6200.00	9777.00	8054.00	7192.00	6819.00	9959.33	17683.00	9307.67	18770.33	7987.00	11739.50	10577.00	12418.00	14748.50	10074.50	12226.00	8977.00	6187.00	8703.00	10854.00	13729.50
LEUCINE (CAS# 328-39-2); (M-H)-	-	4567.00	8254.50	15817.00	11440.00	11273.00	6848.00	6739.00	9155.00	12099.00	-	14629.00	13624.00	11451.00	5860.67	15590.00	10767.00	14543.67	10047.00	9656.00	17008.00	13459.33	-	-	20897.50	11109.00	8508.67	-	14699.00	13877.00	18171.00	15267.50	8038.00	21243.50	7151.00	15945.00	9004.50	25338.00	7030.00	8925.00	10281.50	-	-	14962.00	-	12358.00
L-GULONATE (CAS# 6322-07-2); (M-H)-	43909.00	30954.00	11843.67	14704.33	11298.00	14846.33	9734.00	12801.00	16066.00	9689.67	13528.50	5517.00	6834.00	4674.00	8316.25	12025.50	7819.00	14571.50	8993.50	7369.50	9459.33	5990.00	31135.00	12934.00	14962.60	11625.00	20423.00	9769.00	9330.00	7834.00	10127.33	12212.00	13616.33	10984.00	6058.00	8140.00	6334.00	27385.00	13295.50	6013.50	7507.33	10418.00	2845.00	10726.50	5805.00	6187.50
L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O]	-	-	-	-	-	1178.00	-	-	1647.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1825.00	-	-	-	-	-	-	-	-	-	-	-	-	-	1243.00	-	-	-	-	-	-	-
L-HISTIDINE (CAS# 71-00-1); (M-H)-	6164.00	-	-	-	-	2181.00	-	-	-	1329.00	-	1141.00	-	-	-	-	-	1525.00	-	-	-	-	-	-	-	-	3947.00	-	-	-	-	-	3290.00	2093.00	-	-	2348.00	-	1544.00	-	1406.00	-	1014.00	2498.00	-	1253.00
LIGNOCERIC ACID (CAS# 557-59-5); (M-H)-	19298.00	17824.00	14375.67	13275.00	16686.33	10730.00	18582.00	16908.00	17636.00	10861.33	12787.50	9407.33	10912.00	20117.00	17047.00	14373.00	12746.00	19990.00	23084.50	12740.50	17612.33	13777.33	8938.00	10311.00	22008.80	45147.00	15101.80	14660.00	24878.00	27445.00	11773.00	14717.33	15558.67	13974.33	18015.00	17521.50	17672.33	15630.00	13759.50	15788.50	20565.67	8393.00	9222.00	11717.50	5467.00	13101.50
LINOLEATE (CAS# 60-33-3); (M-H)-	2446516.00	2173125.00	2072410.33	2253160.00	2441486.00	2311858.67	2751415.00	1923656.00	2491397.50	2415416.00	2426386.50	2153350.67	1813697.00	2063668.00	2115269.50	1847567.00	2616284.00	3311445.75	2713663.50	2435618.50	2560560.33	2298301.67	2084412.00	2256038.00	2361545.20	2533568.00	2293619.60	2622519.00	2071105.00	2578726.00	2237720.33	2969885.00	2216501.33	2953355.00	2183945.50	2365850.50	2120735.67	2972038.00	3026319.50	2572413.50	2435632.33	2228354.00	2184157.00	2320497.00	2171793.00	2756856.50
LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)-	-	-	-	-	-	-	-	-	-	1078.00	-	-	-	-	-	-	-	1454.00	-	-	-	-	-	-	1065.00	-	-	-	-	-	-	-	-	-	-	-	-	-	1697.00	-	-	-	-	-	-	-
L-RHAMNOSE (CAS# 10030-85-0); (M+CL)-	6011.00	15611.00	13784.67	13159.33	17479.00	13972.00	-	-	16665.00	11507.67	17207.50	12891.33	19866.00	9552.00	17414.00	8041.50	14875.50	19795.25	9627.50	12529.50	11571.50	8259.67	11538.00	6726.00	18690.20	13687.00	17497.40	14459.00	23616.00	29170.00	16789.33	24694.00	13897.33	21757.33	14700.50	16771.50	17816.33	18961.00	24641.00	16690.00	17003.67	15366.00	19608.00	17032.00	13932.00	13604.50
L-RHAMNOSE (CAS# 10030-85-0); (M-H)-	-	1677.00	-	1728.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1324.00	-	-	-	-	-	-	-	1625.00	-	-	-	-	-	-	-	-	-	-	-	-
L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1134.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)-	23818.00	22572.00	17286.33	20380.33	16587.67	19807.67	19920.00	17735.00	23380.00	18558.00	21708.50	18901.67	28905.00	21532.00	18794.00	16843.00	23211.00	21829.50	16368.50	17878.50	20279.00	18960.33	21346.00	18084.00	23390.00	22359.00	14393.00	22268.00	24908.00	25401.00	18866.67	22885.67	12430.33	20127.33	21857.50	18666.00	19857.67	41176.00	26028.50	18248.00	21021.67	36293.00	19397.00	24112.50	14886.00	18554.50
LUMICHROME (CAS# 1086-80-2); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	4295.00	-	-	-	10234.00	-	-	-	-	-	-	-
MALATE (CAS# 97-67-6); (M-H)-	7904.00	26235.00	-	-	-	-	-	-	2560.00	-	4926.00	-	-	-	-	-	-	-	-	-	2722.00	-	-	-	-	-	5817.00	-	-	-	-	6049.00	-	-	-	-	-	-	6525.00	-	-	-	-	-	-	-
MALEIC ACID (CAS# 110-16-7); (M-H)-	-	-	-	1074.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
MALTOSE (CAS# 69-79-4); (M+CL)-	10624.00	12670.00	12813.00	7868.33	6983.00	6590.00	12836.00	8749.00	3874.00	12529.00	8526.00	3833.50	4936.00	5380.00	4554.75	-	2772.50	6538.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	3458.00	2484.00	2811.00	9920.00	2951.00	8725.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
MANDELIC ACID (CAS# 611-71-2); (M-H)-	47584.00	202815.00	38173.67	27972.33	28475.00	44688.67	16124.00	4886.00	12604.00	64959.00	8070.00	8436.00	1802.00	16525.00	47992.67	23423.00	24560.00	34076.67	16731.50	11291.50	28922.67	26230.67	3510.00	3800.00	20872.75	8455.00	31929.20	14784.00	58025.00	66926.00	12381.33	25086.33	14971.00	28500.50	35283.00	21735.00	41637.67	285072.00	55575.00	6122.00	29421.67	174189.00	7585.00	5336.00	3832.00	5438.00
MANNITOL (CAS# 69-65-8); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1800.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
MELIBIOSE (CAS# 585-99-9); (M+CL)-	10624.00	12670.00	12813.00	7868.33	6983.00	6025.00	12836.00	8749.00	3874.00	12529.00	8526.00	3833.50	4936.00	5380.00	4554.75	-	2772.50	6538.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	2982.00	2484.00	2811.00	9920.00	2951.00	8930.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	2217.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	4158.00	-	-	-	-	-	-	-	-
METHYLMALONATE (CAS# 516-05-2); (M-H)-	12998.00	10384.00	15063.00	30272.00	19293.33	19818.33	23052.00	14340.00	24242.50	18475.67	30363.50	29292.50	31122.00	-	16196.00	15556.00	31822.00	26491.00	34650.00	15828.50	26413.67	21782.00	26188.00	22854.00	26253.60	38772.00	19525.50	27783.00	16126.00	19715.00	29471.67	42573.00	22910.33	29539.33	20606.00	25978.00	23180.67	42477.00	37459.50	19008.00	22493.67	46605.00	17437.00	25621.00	14150.00	-
MEVALONIC ACID (CAS# 674-26-0); (M-H)-	-	34234.00	-	27270.00	-	8298.00	-	2408.00	-	7816.00	-	-	1398.00	-	-	-	-	-	-	-	-	-	-	-	8702.00	-	6975.00	-	-	-	-	-	6067.00	9439.00	-	4609.00	9138.00	-	-	-	-	-	-	-	-	-
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)-	6791.00	7060.00	5507.00	7462.50	5245.00	-	7252.00	9869.00	7961.00	5196.50	7954.00	5056.00	6400.00	5065.00	4902.25	7387.00	7560.00	6944.00	8016.00	4729.00	8895.00	8964.00	11584.00	9213.00	10664.25	4711.00	6166.25	-	5534.00	6571.00	6496.67	10046.50	10145.00	8929.00	10419.00	3273.00	6340.33	-	8523.00	3900.00	10818.00	11551.00	6243.00	6423.00	-	4490.00
MYRISTIC ACID (CAS# 544-63-8); (M-H)-	172071.00	183302.00	165250.33	209557.67	221342.67	220400.67	225602.00	138643.00	249926.50	238100.00	210111.00	234503.00	164829.00	144009.00	151799.25	205613.50	221338.50	299950.25	304334.50	208650.50	216972.00	187285.67	169153.00	159865.00	197245.20	182899.00	186888.00	217518.00	152907.00	166574.00	203197.67	302264.00	193371.00	309029.33	164701.50	199875.50	181086.67	275164.00	259490.50	234443.00	199702.00	195600.00	225894.00	204113.00	224242.00	239536.50
MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)-	4196.00	6549.00	10551.33	6228.33	17446.67	8039.00	3766.00	5258.00	15263.00	20778.33	18765.50	17571.33	6142.00	4413.00	9764.25	14629.00	12178.50	19938.25	39520.50	13331.50	9540.00	11829.67	8717.00	6442.00	13372.00	6054.00	12974.60	8935.00	4317.00	3470.00	11705.67	22982.67	13760.33	28844.67	13702.00	14257.50	6487.33	26994.00	28268.00	16886.00	12801.00	18102.00	5272.00	16904.00	9796.00	18678.50
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)-	9689.00	17943.00	8438.00	-	12128.00	8039.50	-	-	9511.00	8537.00	10792.00	9797.00	12626.00	9515.00	7336.00	8010.00	10024.50	7259.00	-	9634.00	11521.00	7947.67	-	-	-	12706.00	8630.50	-	9214.00	10336.00	9903.00	-	14081.00	13727.00	7246.50	-	12828.00	16975.00	10481.50	8679.00	15254.50	10806.00	-	13382.00	-	11383.50
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)-	-	1014.00	-	-	-	-	2473.00	2592.00	-	-	-	-	1988.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1182.00	-	-	-	-	1675.00	-	-	-	1097.00	-	-	-	-
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)-	-	2643.00	-	5313.00	-	2170.00	-	3711.00	1598.00	-	1339.00	-	-	-	-	-	1761.00	1964.00	4549.00	-	1504.00	-	-	-	1675.00	-	3169.00	-	1877.00	-	2142.00	2392.00	-	2825.00	1517.00	-	2650.00	6405.00	-	-	2052.00	3598.00	-	-	-	-
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)-	9689.00	17943.00	8438.00	-	12128.00	8039.50	-	-	9511.00	8537.00	10792.00	9797.00	13115.00	9515.00	7336.00	8010.00	10024.50	7259.00	-	9634.00	11521.00	7947.67	-	-	-	12706.00	8630.50	-	9214.00	10336.00	9903.00	-	14081.00	13727.00	7246.50	-	12828.00	16975.00	10481.50	8679.00	15254.50	10806.00	-	13382.00	-	11383.50
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)-	9689.00	17943.00	8438.00	-	12128.00	8039.50	-	-	9511.00	8537.00	10792.00	9797.00	13115.00	9515.00	7336.00	8010.00	10024.50	7259.00	-	9634.00	11521.00	7714.33	-	-	-	12706.00	8630.50	-	9214.00	10336.00	9903.00	-	14081.00	13727.00	7246.50	-	12828.00	16975.00	10481.50	8679.00	15254.50	10806.00	-	13382.00	-	11383.50
N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)-	-	-	5359.00	4678.00	5300.00	5648.00	-	-	-	-	-	4234.67	-	-	-	-	-	15141.00	5364.00	-	-	-	6067.00	5566.00	9132.00	-	6211.00	1300.00	-	-	5142.50	-	-	4969.00	5377.00	2934.00	-	6304.00	7378.50	3155.00	-	14247.00	-	-	-	-
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)-	16759.00	17116.00	27919.33	43773.33	29898.00	42289.00	73831.00	60817.00	38375.00	34381.67	34822.50	41120.00	50711.00	24804.00	23397.00	21272.00	44008.50	36346.25	32157.00	30199.00	34076.67	35223.67	54850.00	39712.00	42011.20	42850.00	29847.40	36122.00	29029.00	33755.00	48222.67	42543.33	28500.67	47403.67	30599.00	29882.00	27339.00	58120.00	43689.00	26146.00	28527.33	67202.00	28126.00	41620.00	18690.00	33966.50
N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)-	-	-	-	-	-	-	1862.00	-	-	-	-	-	-	-	1116.00	-	-	1225.00	-	-	-	-	-	-	1945.00	-	-	-	2422.00	-	-	3979.00	-	1857.00	1513.00	-	-	4735.00	-	1477.00	-	-	-	-	-	-
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)-	6054.00	4354.00	1240.00	1629.00	1822.00	1509.33	1151.00	-	3591.50	1749.50	2507.00	2324.00	2070.00	1240.00	-	2197.00	2259.00	1802.33	2431.50	1310.00	2026.50	2384.00	4128.00	-	2919.00	-	2965.00	-	1473.00	-	2204.50	3357.67	2075.00	2539.00	1866.00	2118.00	1359.00	-	2571.00	1573.00	-	2425.00	-	2104.50	1534.00	2030.00
NAPROXEN (CAS# 22204-53-1); (M-H)-	22117.00	2667.00	-	-	-	-	-	-	-	23616.00	-	-	-	-	-	-	-	17067.00	-	-	8478.00	19996.00	-	-	29753.00	-	-	-	-	-	-	-	-	-	11172.00	3356.00	-	-	-	-	-	-	-	-	-	-
N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (2M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1104.00	-	1248.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
N-BENZYLOXYCARBONYLGLYCINE (CAS# 1138-80-3); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2356.00	-	-	4484.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	2112.00	-	-	-	-	-
NERVONIC ACID (CAS# 506-37-6); (M-H)-	26910.00	25311.00	23688.33	22828.00	21216.33	22817.00	36710.00	25310.00	30984.00	23150.67	21166.00	25772.33	27031.00	16701.00	20504.75	19772.00	29140.50	32308.00	33374.00	20069.00	25759.00	22503.00	22428.00	22363.00	25647.40	20429.00	23617.00	28204.00	14348.00	17712.00	23369.00	33396.67	27349.33	41216.00	23662.50	22013.50	13292.33	44500.00	25416.50	24947.50	15721.00	27960.00	17970.00	23731.00	20524.00	33241.50
N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)-	-	3799.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	3278.00	-	-	-	-	-	-	-	-	-	-	-	-
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)-	-	2643.00	-	5313.00	-	2170.00	-	4217.00	1598.00	-	1339.00	-	-	-	-	-	-	1964.00	4549.00	-	1504.00	-	-	-	1675.00	-	4000.50	-	1877.00	-	1676.00	2826.00	-	2825.00	1517.00	-	2650.00	6405.00	-	-	2052.00	2876.00	-	-	-	-
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)-	-	-	-	-	-	2886.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)-	-	-	1652.00	-	-	-	-	-	-	1528.00	1037.00	-	-	-	-	-	-	-	-	1144.00	-	-	-	-	-	-	-	-	-	-	-	1075.00	-	-	1424.00	-	-	-	-	-	-	-	-	-	-	-
NORLEUCINE (CAS# 327-57-1); (M-H)-	-	4567.00	8254.50	15817.00	10723.33	11273.00	5544.00	6739.00	8356.00	11536.00	-	14123.00	13225.00	11451.00	4863.00	14479.00	9106.00	14107.00	9055.00	9656.00	17008.00	12404.33	-	-	19446.00	10462.00	8369.67	-	14699.00	13877.00	16992.50	14317.00	7122.50	20327.50	6376.00	15945.00	8497.00	24314.00	7030.00	8925.00	9339.00	-	-	13787.50	-	11276.00
OLEIC ACID (CAS# 112-80-1); (M-H)-	3615605.00	3069592.00	3083343.33	3291918.33	3568206.00	3605381.33	3712172.00	2542786.00	4097076.00	3577132.33	3888976.00	3491554.00	2997027.00	2621424.00	2711097.50	2950994.50	4221973.50	4582750.75	5007165.00	3116642.50	3481249.67	3310481.67	3144757.00	2939565.00	3199863.20	3616753.00	3312278.60	3588089.00	2736228.00	3407322.00	3507604.00	4510438.00	3289778.67	5239381.33	2944911.50	3414361.50	2845591.33	5111398.00	4273375.00	3691392.00	3408480.00	3320771.00	3139307.00	3156727.00	3561656.00	4167562.00
OMEPRAZOLE (CAS# 73590-58-6); (M-H)-	-	6828.00	30272.00	-	-	-	-	-	-	-	-	-	-	-	-	98088.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	12374.00	-	-	3373.00	-	-	-	3276.00	-	-	-	-	-
OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)-	-	619557.00	66093.00	-	-	-	-	-	-	-	-	-	-	-	-	742905.00	-	-	9983.00	-	-	-	-	-	-	-	-	-	-	-	-	3880.00	-	306901.00	-	-	277680.00	-	-	-	254643.00	-	-	-	-	-
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M...	-	6494.00	466562.00	19799.00	45363.00	80056.00	9456.00	24845.00	-	-	-	-	-	-	1333.00	-	-	-	-	-	-	-	-	-	-	-	11213.00	-	-	-	45874.00	-	9520.00	-	-	-	-	-	-	-	24069.00	-	-	-	-	-
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-...	-	85420.00	214945.00	176954.00	109801.00	318933.00	105752.00	155497.00	-	-	-	-	-	-	37702.00	-	-	-	-	35325.00	-	-	-	-	1894.00	-	72924.50	-	-	-	182024.00	-	68717.00	1398.00	-	-	18987.50	-	-	-	76389.50	-	-	-	-	-
PALATINOSE (CAS# 343336-76-5); (M+CL)-	10624.00	12670.00	12813.00	7868.33	6572.50	6590.00	12836.00	8749.00	3874.00	11964.50	8526.00	3833.50	4936.00	5380.00	4554.75	-	2451.50	6354.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	2982.00	2484.00	2811.00	9920.00	2951.00	9147.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3267.00	1759.00	4015.00
PALMITATE (CAS# 57-10-3); (M-H)-	1349598.00	1127592.00	1213735.00	1252204.67	1327992.67	1442282.33	1569904.00	998186.00	1546757.00	1333730.33	1442980.00	1278992.00	1090308.00	1039350.00	1022026.75	1119613.00	1513936.00	1643271.75	1818804.00	1174371.50	1407476.00	1232146.00	1001119.00	1024839.00	1145893.60	1552134.00	1206925.00	1529631.00	1004936.00	1335059.00	1217389.00	1706969.33	1321683.67	1801178.67	1053177.50	1171418.00	1213371.67	1533387.00	1496690.50	1296424.50	1260404.00	1129200.00	1271818.00	1030371.50	1382652.00	1440907.00
PALMITOLEIC ACID (CAS# 373-49-9); (M-H)-	358653.00	441079.00	561215.33	579476.33	860810.33	602925.33	397317.00	165187.00	725514.50	887793.33	836528.00	832686.33	557971.00	380442.00	526584.00	618751.00	800097.50	1078918.25	1448958.00	726987.00	596975.67	699763.33	694010.00	607547.00	609660.60	350427.00	689279.40	620209.00	285067.00	326297.00	726519.67	1057137.67	540976.00	1251821.67	671946.00	822035.50	366820.33	1304133.00	1037270.50	843036.50	642422.67	862593.00	368442.00	819569.50	736850.00	1005737.00
PANTOTHENATE (CAS# 79-83-4); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	3789.00	-	-	5209.00	-	-	-	-	-	3870.00	-	-	-	-	-	-	-	-	-	-	-	-	-	2338.00	-	-	-	-	-	-	-
PANTOTHENATE (CAS# 79-83-4); (M-H)-	9352.00	5790.00	6060.50	2302.50	5866.50	4310.00	4187.00	3867.00	5801.00	5845.67	5097.00	3948.00	-	-	3141.00	24322.00	4577.00	4223.67	28872.00	5744.00	-	3996.00	6325.00	-	13710.00	1484.00	4342.67	-	-	-	5231.00	7945.00	5610.00	5889.67	17192.50	-	4746.00	22240.00	28683.00	-	4603.33	9242.00	-	7048.00	-	6039.50
PARAXANTHINE (CAS# 611-59-6); (M-H)-	319857.00	159360.00	170970.00	133868.33	199709.33	141031.00	24680.00	58291.00	181669.00	212894.00	141830.00	146795.33	94138.00	62165.00	75949.75	101036.50	159669.50	252760.00	198987.50	101461.50	141381.00	91262.33	71519.00	94655.00	118651.20	388286.00	145089.50	271813.00	3724.00	3949.00	194092.33	71896.00	233342.33	136021.33	171068.50	49771.50	54302.00	119228.00	233515.00	114351.50	50356.67	127726.00	153245.00	122828.50	98227.00	173048.50
PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)-	9994.00	14302.00	7206.00	11230.67	9157.67	11476.67	21526.00	14247.00	12380.50	6794.00	10179.50	9063.00	15112.00	9733.00	4273.00	3152.00	8525.50	8110.00	9444.50	5811.00	7378.33	6015.67	8998.00	5840.00	9080.25	7497.00	5411.00	9028.00	6858.00	5197.00	10271.67	14313.50	13317.50	9932.33	7780.50	5191.00	9125.00	5987.00	10939.00	7208.50	6367.00	9504.00	7723.00	9011.00	3913.00	7318.50
PHENYLALANINE (CAS# 63-91-2); (M-H)-	150573.00	119148.00	69128.67	135936.33	90069.67	130944.00	241472.00	143256.00	161921.00	107757.00	130554.00	115537.33	230422.00	50552.00	61851.67	90821.50	153945.50	113322.00	158931.50	94873.50	86114.33	119957.00	118750.00	57369.00	137298.60	92258.00	101079.75	143562.00	89429.00	79060.00	168929.00	216992.33	80290.00	186842.33	105661.50	137291.00	78279.67	302394.00	115181.00	91288.50	100335.00	265261.00	64770.00	141949.00	80175.00	122343.00
PHTHALATE (CAS# 88-99-3); (M-H)-	-	-	-	-	-	-	4764.00	-	-	-	-	-	-	-	-	-	1081.00	-	-	-	-	-	-	-	2614.00	-	-	-	-	-	1664.00	1121.00	1802.00	-	-	-	-	-	-	-	24551.00	-	-	-	-	-
PHYTANATE (CAS# 14721-66-5); (M-H)-	20293.00	19464.00	19390.33	25354.00	13614.67	42767.33	34721.00	12251.00	31046.00	22269.67	36333.50	45411.00	38423.00	10739.00	13545.50	39753.00	45784.50	21626.00	53694.00	21646.50	21054.00	10622.00	23564.00	17037.00	31045.00	16058.00	33695.40	15401.00	10371.00	18362.00	18544.00	42050.33	53077.00	46208.00	23124.00	24857.50	16551.67	38398.00	46018.50	25182.00	19457.33	28553.00	42773.00	23702.50	45865.00	22742.00
PINITOL (CAS# 10284-63-6); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	1829.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	4158.00	-	-	-	-	-	-	-	-
PROPYNOATE (CAS# 471-25-0); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	11549.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
PTERIN (CAS# 2236-60-4); (M-H)-	-	-	2188.00	-	1369.00	-	-	-	-	2079.00	1406.00	1942.00	-	-	-	-	3242.00	-	-	-	-	-	-	-	3481.00	-	3203.00	1199.00	-	-	1968.50	-	-	-	-	1033.00	-	-	-	1432.00	-	-	-	-	2257.00	-
PURINE (CAS# 120-73-0); (M-H)-	103736.00	94598.00	101716.67	322815.67	125626.33	143920.00	115773.00	56995.00	75324.50	89263.00	118826.00	124788.33	136618.00	108145.00	91104.67	278562.50	136053.50	140676.00	107355.00	96877.00	145626.00	66468.67	178649.00	198489.00	116383.20	197883.00	79732.00	144988.00	76335.00	129671.00	178079.33	93194.33	98105.33	114064.00	74541.00	105401.00	113252.67	54276.00	141509.50	56274.00	73954.00	131536.00	115397.00	106191.50	120365.00	82539.50
QUINATE (CAS# 77-95-2); (M-H)-	55162.00	35286.00	13530.67	24815.33	14042.00	55339.00	-	9948.00	18176.50	13078.50	2641.00	21057.00	8640.00	1364.00	19042.50	22763.00	10095.50	24589.00	27879.00	8179.00	8111.50	4001.00	12734.00	-	10209.33	42758.00	19963.33	2710.00	-	-	47013.00	4692.50	28826.00	58616.00	31035.00	4370.00	17900.00	21622.00	39399.50	11120.00	30736.00	4032.00	3053.00	2304.00	-	-
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)-	-	-	-	-	-	-	-	-	37909.00	-	-	-	-	-	-	-	31170.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
RAFFINOSE (CAS# 512-69-6); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	5209.00	-	-	-	-	-	-	-	-	-	-	-	1088.00	-	-	-	1203.00	-	-	-	3476.00	-	-	-	-	-
RESORCINOL MONOACETATE (CAS# 102-29-4); (M-H)-	8987.00	-	4056.50	-	-	4506.00	-	-	-	-	-	3186.00	13233.00	-	-	7758.00	1842.00	15461.00	9598.00	5723.00	7436.00	4866.00	-	-	2612.00	-	7014.00	-	-	-	4048.00	20138.00	-	-	-	-	2443.00	23462.00	10742.50	1112.00	-	-	-	-	-	-
RETINOATE (CAS# 302-79-4); (M-H)-	17295.00	15011.00	12825.33	13124.67	12673.00	13037.33	20142.00	10484.00	16662.50	14172.33	14764.50	12902.33	12140.00	12567.00	11539.75	13640.50	13486.50	16093.75	12288.00	12166.50	14185.33	9869.33	13208.00	13611.00	12906.20	16561.00	10954.20	18715.00	12259.00	16122.00	14142.00	15951.00	13251.00	15327.33	12000.00	10287.00	11861.00	15152.00	14663.00	14568.00	12511.67	12354.00	15770.00	10033.00	12955.00	15586.50
RIBOFLAVIN (CAS# 83-88-5); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1791.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
(S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)-	303726.00	250773.00	147023.67	169380.00	214322.50	221004.67	222033.00	147460.00	226945.00	145395.00	162494.50	186512.67	233491.00	117372.00	131075.75	215394.50	200109.00	180444.25	288080.50	174840.00	157892.33	173480.33	229941.00	243977.00	209907.60	254426.00	133739.25	224323.00	135140.00	139928.00	173030.33	251745.00	143194.00	239455.00	180518.50	151223.50	136186.00	241446.00	188927.50	134741.00	164929.67	271920.00	207145.00	226339.50	94058.00	168289.00
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	1568.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)-	-	-	-	-	-	2080.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	12135.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
SALICYLATE (CAS# 69-72-7); (M-H)-	69733.00	21342.00	17162.00	11696.50	11720.33	52301.50	19887.00	26860.00	3200023.00	18489.00	2154113.00	12911.33	-	6381.00	102244.50	14265.50	29038.00	277411.67	12895.50	27506.00	38669.67	18697.50	781541.00	1087399.00	50409.60	40280.00	20345.00	-	1311464.00	113953.00	27129.00	598486.67	14417.00	276053.00	9372.00	8003.00	883109.00	100471.00	19718.00	3171.00	10128.00	58540.00	7347.00	52872.00	3248.00	12015.00
SALICYLURIC ACID (CAS# 487-54-7); (M-H)-	1799.00	-	-	-	-	-	-	2626.00	1260408.00	-	259142.00	-	-	-	13440.00	-	-	22868.00	-	-	1340.00	-	29414.00	36247.00	-	-	-	-	46587.00	-	-	59128.00	-	11014.00	-	-	109866.00	-	-	-	-	-	-	-	-	-
SEBACIC ACID (CAS# 111-20-6); (M-H)-	10968.00	9998.00	6545.00	7881.67	7854.33	8415.67	6802.00	11346.00	9411.50	7220.00	12540.00	11343.33	9133.00	9132.00	6063.25	5993.00	9169.50	8449.25	7028.00	6106.00	7675.67	7745.00	13756.00	19335.00	7259.40	6825.00	8278.20	8751.00	7542.00	8294.00	11113.67	7639.00	8695.67	10277.33	7712.00	13175.50	10033.67	6980.00	8579.50	9816.50	8946.33	8643.00	5889.00	7956.00	5580.00	7807.00
STACHYOSE (CAS# 54261-98-2); (M+CL)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1595.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
STEARATE (CAS# 57-11-4); (M-H)-	2260766.00	2013312.00	1661482.00	1841591.67	1535966.00	2089229.33	2648453.00	1406741.00	2114204.00	1805671.33	2096709.50	1905158.67	1891250.00	1409188.00	1585176.00	1670216.00	2444628.00	2363794.00	2174935.50	1611928.00	2044249.00	1672803.33	1643377.00	1682822.00	1935170.00	1888194.00	1918540.80	2238866.00	1917843.00	2019405.00	1770413.33	2711272.67	1943451.33	2534896.00	1611354.00	1829312.50	1704151.67	2342584.00	2351671.00	1972016.50	1950277.67	1707831.00	1924764.00	1690878.00	2272316.00	2225331.50
SUBERIC ACID (CAS# 505-48-6); (M-H)-	-	-	1424.50	1462.00	-	-	1767.00	-	1497.00	1668.00	-	-	1566.00	-	1702.00	-	-	-	-	1371.00	2272.00	-	-	-	1838.00	-	1187.00	-	-	-	2209.50	-	2631.00	2378.00	2243.00	-	-	-	-	2007.00	2062.00	-	-	-	-	1767.00
SUCCINATE (CAS# 110-15-6); (M-H)-	45271.00	52497.00	15063.00	30849.00	19066.33	19818.33	23052.00	14340.00	24242.50	18200.33	30363.50	29292.50	31122.00	-	17377.00	15556.00	31226.50	26491.00	38254.00	15828.50	25916.00	21782.00	26188.00	22854.00	26536.60	38772.00	19525.50	27783.00	16126.00	19715.00	29871.00	42573.00	22910.33	29539.33	22287.00	25978.00	23180.67	42477.00	36444.00	19008.00	22493.67	46605.00	17437.00	25621.00	14150.00	-
SUCROSE (CAS# 57-50-1); (M+CL)-	10624.00	12670.00	12813.00	7868.33	6983.00	6590.00	12836.00	8749.00	3874.00	11964.50	8526.00	3833.50	4936.00	5380.00	4554.75	-	2451.50	6326.00	3608.00	1467.00	8811.00	4274.33	-	3674.00	8947.33	-	11326.50	2982.00	2484.00	2811.00	9920.00	2951.00	9147.33	5727.33	2608.00	8815.00	37422.33	10169.00	3782.00	2671.00	23370.50	2805.00	-	3306.00	1759.00	4015.00
TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1800.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
TEREPHTHALATE (CAS# 100-21-0); (M-H)-	-	-	-	1657.00	-	-	4764.00	-	-	-	-	-	-	-	-	-	1081.00	-	-	-	-	-	-	-	2333.50	-	-	-	-	-	1664.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
THEOPHYLLINE (CAS# 58-55-9); (M-H)-	319857.00	159360.00	170970.00	133868.33	199709.33	141031.00	24680.00	58291.00	181669.00	212946.50	141830.00	146795.33	94138.00	62165.00	75949.75	101036.50	159669.50	252760.00	198987.50	101461.50	141381.00	91262.33	71519.00	94655.00	118651.20	388286.00	145089.50	271813.00	3724.00	3949.00	194092.33	71896.00	233342.33	136021.33	171068.50	49771.50	54302.00	119228.00	233515.00	114351.50	50638.00	127726.00	153245.00	122828.50	98227.00	173048.50
THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O]	-	2643.00	-	5313.00	-	2170.00	-	3711.00	1598.00	-	1339.00	-	-	-	-	-	-	-	2554.00	-	1504.00	-	-	-	1231.00	-	2896.67	-	1877.00	-	2142.00	2826.00	-	2825.00	-	-	2650.00	3205.00	-	-	2052.00	1297.00	-	-	-	-
THYROXINE (CAS# 51-48-9); (M-H)-	7790.00	7941.00	4250.50	5309.67	3552.00	5785.67	5334.00	5268.00	5858.00	4831.00	4492.00	5548.33	5119.00	4731.00	3507.67	3225.50	5044.00	5526.67	2952.50	6894.00	4310.67	6034.00	4365.00	4748.00	4641.00	5473.00	4053.00	4979.00	4256.00	3591.00	5300.67	8091.00	5011.00	6471.00	4568.50	4275.00	3145.67	7192.00	4986.00	4634.50	4489.67	5215.00	6747.00	6001.00	5353.00	6221.00
TRANS-ACONITATE (CAS# 4023-65-8); (M-H)-	30444.00	16927.00	-	-	-	1631.00	10525.00	-	9787.00	6383.00	-	5458.00	-	-	-	11236.00	-	3266.50	8207.00	-	-	-	-	-	2620.00	-	5752.50	-	-	-	3967.00	13172.00	-	6710.00	8158.00	-	2531.00	-	7950.00	-	-	4153.00	-	2274.00	-	-
TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)-	3615605.00	3069592.00	3083343.33	3291918.33	3568206.00	3605381.33	3712172.00	2542786.00	4097076.00	3577132.33	3888976.00	3491681.00	2997027.00	2621424.00	2711096.75	2950994.50	4221973.50	4582750.75	5007165.00	3116642.50	3481249.67	3310481.67	3144757.00	2939565.00	3199863.20	3616753.00	3312278.60	3588089.00	2736228.00	3407322.00	3507604.00	4510438.00	3289778.67	5239381.33	2944912.50	3414361.50	2845591.33	5111398.00	4273375.00	3691392.00	3408462.33	3320771.00	3139307.00	3156727.00	3561656.00	4167562.00
TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)-	-	-	-	-	-	-	1648.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	3671.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-	5237.00	12128.00	-	-	-	5066.00	-	-	-	9703.00	-	4637.00	-	-	-	-	-	-	16348.00	4812.00	2146.00	2252.00	-	-	13019.00	-	2053.00	-	-	-	1455.00	-	2378.00	-	-	-	-	-	-	-	-	-	20471.00	1833.00	-	-
TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O]	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1021.00	-	-	-	-	1112.00	-	-	-	-	-	-	-	-	-
TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)-	4033.00	4887.00	4099.00	3384.67	4435.67	21456.67	4015.00	5478.00	7410.00	3318.67	4895.00	15697.33	3323.00	3437.00	4801.75	2721.00	34072.00	6811.25	4269.00	3854.50	4664.33	3618.33	19426.00	2213.00	6390.60	6623.00	12513.20	4285.00	5471.00	3159.00	4004.00	4810.33	4656.00	4251.00	7060.50	6131.50	4574.67	3391.00	12947.00	4691.50	4607.33	1824.00	3774.00	3428.50	1785.00	4118.50
TRIDECANOIC ACID (CAS# 638-53-9); (M-H)-	1867.00	2841.00	2142.00	2830.50	2649.00	3604.33	2528.00	-	2872.50	2814.33	5154.00	3209.67	1940.00	-	1914.67	2475.00	2728.00	3120.00	4657.00	2609.00	2496.67	1930.00	2020.00	1942.00	3397.25	1979.00	1948.50	2534.00	1593.00	2436.00	2154.67	3652.67	4893.00	3921.33	2443.00	2703.50	2361.50	2983.00	5987.50	3134.50	2498.00	-	4622.00	2192.50	3749.00	2203.50
TRYPTOPHAN (CAS# 73-22-3); (2M-H)-	-	-	-	-	-	12328.00	-	-	-	-	-	16115.00	-	-	-	-	-	-	18838.00	-	-	-	-	-	15452.00	-	-	13285.00	-	-	-	-	-	13566.00	-	-	-	-	17064.00	-	-	-	-	14938.00	-	11907.00
TRYPTOPHAN (CAS# 73-22-3); (M-H)-	163154.00	168461.00	96737.33	138763.67	94684.00	127373.67	136482.00	109464.00	166230.50	146344.67	129751.00	144048.67	191569.00	115414.00	110046.75	167063.00	143201.00	130145.00	110139.00	133824.50	110597.33	109632.67	106851.00	74519.00	177389.20	150978.00	96211.00	154977.00	167921.00	120232.00	150681.00	204729.67	80913.00	141669.00	142466.00	126109.50	113052.67	279030.00	189294.00	126557.00	125687.00	323635.00	166599.00	190357.00	114762.00	133835.00
TYROSINE (CAS# 60-18-4); (M-H)-	7261.00	5984.00	6997.00	8270.33	8567.33	6970.00	10517.00	9849.00	16261.50	12125.00	15915.00	12066.00	12394.00	7411.00	5990.50	9267.50	10905.00	11542.00	8759.00	8018.00	9789.33	7573.33	9750.00	7400.00	11235.60	13476.00	8940.00	13465.00	7754.00	9950.00	15095.67	12793.00	10747.00	10856.00	8174.50	11482.50	10222.33	16319.00	13334.50	9914.00	10413.67	13172.00	8189.00	12983.00	4919.00	7597.50
URACIL (CAS# 66-22-8); (M-H)-	-	8422.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
URATE (CAS# 69-93-2); (M-H)-	778413.00	781178.00	461169.00	651841.00	567532.67	621377.67	912917.00	822690.00	731376.00	561117.67	693776.50	633697.00	546373.00	331353.00	409958.25	573217.00	616937.00	573568.75	647065.50	520994.50	573291.33	560353.33	814013.00	708373.00	614235.80	722743.00	478546.20	711226.00	574745.00	608354.00	713777.33	669246.33	586032.33	642048.67	544917.00	601574.00	525497.67	588771.00	695844.00	530281.00	522597.67	394750.00	566834.00	710446.00	434246.00	551473.50
URIDINE (CAS# 58-96-8); (M+CL)-	70263.00	88676.00	171517.00	329751.33	256814.00	243921.00	326628.00	335485.00	506465.00	489593.33	433370.00	424378.67	649143.00	211237.00	180558.00	350439.50	376702.00	301243.00	240026.00	310518.50	220724.33	270585.33	249380.00	139646.00	445594.20	514976.00	325642.40	393195.00	294998.00	246376.00	485202.67	502358.33	267254.67	450312.33	285026.00	427637.50	211060.67	2090764.00	440116.50	332844.50	276458.67	641606.00	273404.00	593714.50	261541.00	248231.50
URIDINE (CAS# 58-96-8); (M-H)-	8061.00	12848.00	45475.00	37645.67	32522.00	32810.00	39535.00	35609.00	52364.50	49764.00	44032.00	47258.00	67058.00	22811.00	21376.50	54776.50	39688.50	36500.50	35346.50	37696.00	27694.33	30028.33	29674.00	23556.00	46929.60	57733.00	38029.60	39682.00	37184.00	29796.00	51193.00	54643.67	29604.33	45331.00	35840.00	40945.00	26294.67	175569.00	46520.50	35353.50	34141.33	62010.00	27227.00	57543.50	32779.00	27805.00
URIDINE (CAS# 58-96-8); (M+HCOO)-	-	-	3295.00	3624.00	3607.00	2310.00	1842.00	3097.00	3547.50	4008.33	4248.00	2753.50	6735.00	2138.00	2720.00	3900.00	4391.50	3313.67	2080.00	3712.50	3804.50	2980.00	3803.00	-	3889.40	5846.00	3969.00	4285.00	3668.00	4157.00	4307.00	4647.67	3397.50	3847.33	3233.50	3947.50	2428.67	16933.00	4081.50	3661.50	3417.67	7002.00	-	5358.50	2190.00	2346.50
URSODIOL (CAS# 128-13-2); (M-H)-	8503.00	14181.00	-	7623.00	2795.00	9647.00	33103.00	-	23979.50	20209.00	10362.50	20550.00	-	3225.00	14248.25	26514.00	-	9887.67	31052.00	21710.00	30829.00	18430.50	-	-	9671.33	8954.00	4239.00	29602.00	-	-	28515.33	-	28843.00	-	-	5761.00	14654.00	38260.00	8225.00	-	10139.00	-	-	30291.00	-	14774.00
URSODIOL (CAS# 128-13-2); (M+HCOO)-	3794.00	3600.00	-	5710.00	-	6333.00	-	-	6872.50	3432.00	8967.00	-	-	-	6076.50	1114.00	1769.00	2511.50	2229.00	-	5547.00	-	-	-	3908.00	-	5917.00	-	-	-	7560.00	-	1709.00	-	-	-	4892.00	-	-	-	2585.00	-	-	2229.00	-	-
XANTHINE (CAS# 69-89-6); (M-H)-	3100871.00	3581733.00	10417.00	38944.00	21239.00	16012.00	14620.00	15721.00	34556.50	32295.00	28986.00	21951.67	32987.00	9880.00	10962.67	15429.50	20253.50	17883.75	20290.50	11929.50	13738.33	21718.00	23979.00	6292.00	27155.20	34411.00	21312.00	15976.00	7847.00	5511.00	27152.67	40379.67	16148.67	25986.33	14924.00	22822.50	16623.67	70872.00	23511.50	15302.00	19443.33	25989.00	16703.00	26309.00	12157.00	10905.50
XANTHOSINE (CAS# 146-80-5); (M-H)-	305960.00	349708.00	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-
XYLOSE (CAS# 58-86-6); (M+HCOO)-	48697.00	33373.00	11843.67	14723.00	13643.50	14846.33	25692.00	12663.00	21252.50	9689.67	13528.50	6873.33	6834.00	4674.00	8561.33	12025.50	9069.00	14285.50	8993.50	5736.00	10264.50	8884.00	31135.00	12934.00	15552.00	11625.00	20268.67	8106.00	9330.00	7834.00	12030.67	14015.00	13616.33	12179.33	6058.00	8140.00	5650.00	27385.00	11859.50	-	7601.67	10418.00	2845.00	10726.50	4533.00	6249.00
ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)-	1193332.00	1179153.00	1018868.00	1224999.00	1069710.00	1258606.33	1245121.00	1119446.00	1143811.50	997521.67	1358309.50	1071528.33	1411894.00	1236517.00	1030920.75	968818.00	1313945.00	1380959.50	1091510.00	968091.50	1276564.33	1081318.67	1360528.00	1241684.00	1215893.00	1428373.00	940854.00	1251289.00	1117671.00	1285278.00	1163460.00	1244617.33	990062.33	1253923.00	1186779.00	989753.00	1187229.00	1368732.00	1320082.50	985793.00	1248240.33	1426999.00	1119376.00	1147567.00	821837.00	1088536.00
ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)-	1898751.00	1979716.00	1527160.33	1803733.67	1688041.67	1946775.00	1763369.00	1645516.00	1608056.50	1531682.00	1894383.50	1647251.00	2191503.00	1884796.00	1547728.50	1445681.50	1985840.00	2129989.00	1709185.00	1479315.00	2036830.67	1680593.00	2025013.00	1843586.00	1854232.00	2238284.00	1412602.60	1986221.00	1714270.00	2061792.00	1803806.67	1888226.33	1606562.33	1901822.33	1748118.00	1468451.00	1902647.00	2100439.00	2058565.00	1578801.50	1952704.00	2246055.00	1674104.00	1804820.50	1272381.00	1638996.00

Factors:

F1	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:Black \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F2	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:Black \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F3	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F4	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F5	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F6	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F7	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:Black \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F8	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:Black \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F9	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F10	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F11	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F12	CASE_CONTROL:Case \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F13	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:Black \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:Y
F14	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:Black \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:Y
F15	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:Y
F16	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F17	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:Y
F18	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:Y
F19	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F20	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:Y
F21	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:Y
F22	CASE_CONTROL:Case \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:Y
F23	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:Black \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F24	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:Black \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F25	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F26	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F27	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F28	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F29	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:Black \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F30	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:Black \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F31	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F32	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F33	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F34	CASE_CONTROL:Control \| Chemotherapy:N \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F35	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:N
F36	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:N \| Taxane:Y
F37	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F38	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:Y
F39	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:N
F40	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:N \| Taxane:Y
F41	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F42	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Exemestane \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:Y
F43	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:N
F44	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:3 Month \| Tamoxyfen:Y \| Taxane:Y
F45	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:N
F46	CASE_CONTROL:Control \| Chemotherapy:Y \| Drug:Letrozole \| Race:White \| TIMEPOINT:Baseline \| Tamoxyfen:Y \| Taxane:Y
F47	CASE_CONTROL:POOLED \| Chemotherapy:POOLED \| Drug:POOLED \| Race:POOLED \| TIMEPOINT:POOLED \| Tamoxyfen:- \| Taxane:-