ACCESSION: MSBNK-AAFC-AC000680
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Mycophenolic acid
CH$NAME: Mycophenolate
CH$NAME: Myfortic
CH$NAME: Melbex
CH$NAME: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₇H₂₀O₆
CH$EXACT_MASS: 320.12598
CH$SMILES: CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC
CH$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)/b9-4+
CH$LINK: INCHIKEY HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CAS 24280-93-1
CH$LINK: PUBCHEM CID:446541
CH$LINK: CHEMSPIDER 393865
CH$LINK: KNAPSACK C00018753
CH$LINK: COMPTOX DTXSID4041070

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.36
AC$CHROMATOGRAPHY: NAPS_RTI 1049
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 191.0329
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1192
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0006-0930000000-494a32c0f0272809a143
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  174.0669 C11H10O2- -9.92
  201.0902 C13H13O2- -9.47
  203.033 C11H7O4- -9.69
  205.0486 C11H9O4- -9.85
  215.1061 C14H15O2- -7.7
  231.0643 C13H11O4- -8.53
  233.0803 C13H13O4- -6.97
  245.0805 C14H13O4- -5.81
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  73.0275 4660214.0 55
  95.0482 12430832.0 150
  107.0481 6921050.0 83
  119.0483 4857782.0 58
  121.0635 4026391.0 47
  133.0636 3150040.75 37
  135.0431 10620542.0 128
  147.0427 5006274.5 59
  148.0509 4013183.25 47
  149.0585 5558330.5 66
  160.0506 5030821.0 60
  161.0585 4530975.5 54
  161.0951 6942614.0 83
  163.0375 4699791.0 56
  164.046 3368390.25 39
  173.0586 16126287.0 194
  174.0686 2699484.75 31
  178.0253 3164129.75 37
  179.033 18653928.0 225
  187.0744 11606580.0 140
  191.0329 82299864.0 999
  192.0407 14747537.0 178
  201.0921 7575952.5 91
  203.035 24258332.0 293
  205.0506 24845532.0 300
  215.1078 3321468.0 39
  231.0663 12979229.0 156
  233.0819 3282913.25 38
  245.0819 9573728.0 115
//