MassBank Record: MSBNK-Washington_State_Univ-BML00268
ACCESSION: MSBNK-Washington_State_Univ-BML00268
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 319
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00mo-0984000000-7b7dc767d047e552b997
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
107.051 73 8
133.0619 101 11
135.048 179 20
139.0734 51 6
147.0417 57 6
148.0522 616 67
149.0611 139 15
158.0771 80 9
160.0493 63 7
161.0606 111 12
161.1002 54 6
163.0389 76 8
171.1203 67 7
173.0576 148 16
174.0773 58 6
175.1104 48 5
176.0034 48 5
176.0475 52 6
177.018 114 12
178.0228 129 14
179.0341 3588 393
179.0599 93 10
179.0765 109 12
179.0988 75 8
179.1619 62 7
183.0918 69 8
184.0845 71 8
187.075 214 23
188.0839 129 14
189.091 78 9
191.0338 6626 725
191.0757 208 23
191.1043 90 10
191.1647 66 7
192.0422 3277 359
192.0981 110 12
192.1666 50 5
198.1016 56 6
199.1131 592 65
201.0623 86 9
201.0853 208 23
201.1045 110 12
203.0345 188 21
203.0693 69 8
205.0501 1925 211
205.0943 68 7
206.0596 153 17
207.0668 1263 138
207.1086 98 11
215.0743 50 5
215.1073 448 49
216.124 145 16
225.094 227 25
228.0756 47 5
231.0625 242 26
231.1323 81 9
232.0682 96 11
233.0786 242 26
241.0834 116 13
242.0972 176 19
243.1012 1013 111
243.1341 86 9
245.0809 570 62
245.1193 47 5
247.0968 90 10
247.1286 97 11
259.1005 65 7
260.1118 56 6
269.0789 509 56
273.105 64 7
275.1281 4633 507
275.1786 229 25
275.2284 74 8
275.2791 52 6
285.0726 152 17
287.093 2489 272
287.1466 149 16
291.1274 76 8
301.113 173 19
319.1177 9131 999
//