ACCESSION: MSBNK-AAFC-AC000678
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 319.1167
MS$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$SPLASH: splash10-014i-0769000000-a2895801f4ce414e9cc0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  205.0488 C11H9O4- -8.88
  207.0647 C11H11O4- -7.59
  233.0803 C13H13O4- -6.97
  243.101 C15H15O3- -6.85
  245.081 C14H13O4- -3.77
  269.0803 C16H13O4- -6.04
  287.0908 C16H15O5- -5.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  179.0329 80006432.0 295
  191.0329 107409848.0 397
  192.0408 27327912.0 100
  205.0506 11075703.0 40
  207.0663 11817977.0 42
  233.0819 10225652.0 36
  243.1027 14515813.0 52
  245.0819 8780458.0 31
  269.0819 12605740.0 45
  275.1275 50271692.0 185
  287.0925 89629280.0 331
  319.1167 269709888.0 999
//