ACCESSION: MSBNK-AAFC-AC000683
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 343.1165
MS$FOCUSED_ION: PRECURSOR_M/Z 343.1147
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0006-0039000000-571423e3f2dfb7a1ad82
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  229.048 C11H10O4Na1+ 3.82
  343.1165 C17H20O6Na1+ 3.78
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  229.0471 9432359.0 346
  343.1152 27127828.0 999
//