MassBank Record: MSBNK-Washington_State_Univ-BML00275
ACCESSION: MSBNK-Washington_State_Univ-BML00275
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.096
CH$NAME: Mycophenolic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.125988
CH$SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC
CH$IUPAC: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
CH$LINK: CAS
24280-93-1
CH$LINK: CHEMSPIDER
4122
CH$LINK: PUBCHEM
CID:4272
CH$LINK: INCHIKEY
HPNSFSBZBAHARI-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.089
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0980000000-111cc2e25eb4ab890e8f
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
187.0749 535 145
187.1163 51 14
188.3789 21 6
190.024 52 14
190.0354 28 8
191.0343 3696 999
191.0736 149 40
191.089 78 21
191.1074 81 22
191.1264 56 15
191.1627 64 17
191.2302 21 6
191.3219 25 7
191.3543 42 11
191.3768 33 9
191.5818 30 8
191.909 33 9
192.0403 507 137
192.0573 20 5
192.3981 22 6
193.0477 79 21
197.0659 25 7
197.0929 72 19
199.0736 178 48
199.1096 21 6
200.0802 124 34
201.0523 23 6
201.0898 405 109
201.1149 40 11
203.0327 906 245
203.0866 29 8
203.6389 24 6
205.0504 2018 545
205.0921 88 24
205.113 39 11
205.1837 28 8
205.2308 62 17
205.8243 26 7
210.0722 24 6
213.0577 20 5
214.0572 42 11
214.1048 25 7
215.0689 35 9
215.109 174 47
217.0492 50 14
217.0831 82 22
227.0697 122 33
227.1271 20 5
229.0507 99 27
230.0628 25 7
231.0626 284 77
231.6966 38 10
241.084 34 9
243.0726 64 17
243.3403 41 11
245.0816 511 138
245.1245 23 6
248.9494 24 6
261.1354 30 8
275.1343 42 11
283.2381 27 7
//