ACCESSION: MSBNK-AAFC-AC000679
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 191.033
MS$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$SPLASH: splash10-0006-0951000000-42e35de91e02a01a1c2e
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  199.1111 C14H15O1- -8.77
  201.0909 C13H13O2- -5.99
  203.0332 C11H7O4- -8.71
  205.0487 C11H9O4- -9.36
  207.0645 C11H11O4- -8.56
  215.1057 C14H15O2- -9.56
  224.0311 C10H8O6- -6.76
  225.0905 C15H13O2- -7.13
  231.0645 C13H11O4- -7.67
  233.0801 C13H13O4- -7.83
  243.1006 C15H15O3- -8.5
  245.0803 C14H13O4- -6.63
  269.0801 C16H13O4- -6.78
  287.0907 C16H15O5- -6.22
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  73.0275 6935372.0 38
  95.0481 12774544.0 72
  135.043 9456760.0 53
  148.0508 6002597.0 33
  161.0954 6090238.5 33
  173.0585 6677244.0 37
  179.0329 82734184.0 473
  189.0899 8098349.5 45
  191.033 174397568.0 999
  192.0407 53142396.0 303
  199.1128 6965676.5 38
  201.0921 5884524.0 32
  203.035 13613802.0 77
  205.0506 26316874.0 149
  207.0663 8678607.0 48
  215.1078 11704857.0 66
  224.0326 7875442.0 44
  225.0921 5644981.0 31
  231.0663 10168221.0 57
  233.0819 17516948.0 99
  243.1027 11934809.0 67
  245.0819 17413530.0 98
  269.0819 12619823.0 71
  275.1276 16736827.0 94
  287.0925 37943816.0 216
  319.1167 56154208.0 320
//