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MassBank Record: BML00261

Mycophenolic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00261
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-014i-0019000000-a55774661e2bcecbd5f8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  179.0349 978 20
  191.0354 1228 25
  192.0405 726 15
  205.049 357 7
  207.0678 556 11
  243.1012 1092 22
  275.1283 6934 140
  287.0914 1981 40
  319.1187 49384 999
//

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