ACCESSION: MSBNK-Washington_State_Univ-BML00248
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 1.098

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 POSITIVE
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 8.067
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 207
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0190000000-bd79931d294f838f27ed
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  104.9937 24 22
  109.0645 21 19
  135.0809 21 19
  159.0412 181 164
  195.0673 27 24
  207.0639 1102 999
  207.1106 50 45
  207.1315 21 19
  223.0599 21 19
  231.1293 21 19
  275.1293 31 28
  285.111 43 39
//