ACCESSION: MSBNK-Eawag-EA280804
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2808
CH$NAME: Mycophenolic acid
CH$NAME: (E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-phthalan-5-yl)-4-methyl-hex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.1260
CH$SMILES: c12c(c(c(C\C=C(\CCC(O)=O)C)c(c1C)OC)O)C(=O)OC2
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: CAS
24280-93-1
CH$LINK: KEGG
D05096
CH$LINK: PUBCHEM
CID:4272
CH$LINK: INCHIKEY
HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER
4122
CH$LINK: COMPTOX
DTXSID4041070
AC$INSTRUMENT: LTQ Orbitrap XL 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0190000000-6f584505d9b70bbffa5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.87
81.0699 C6H9+ 1 81.0699 -0.21
91.0541 C7H7+ 1 91.0542 -1.28
97.0644 C6H9O+ 1 97.0648 -4.24
103.054 C8H7+ 1 103.0542 -2.2
109.0648 C7H9O+ 1 109.0648 0.26
131.0488 C9H7O+ 1 131.0491 -2.76
135.0808 C9H11O+ 1 135.0804 2.36
159.0439 C10H7O2+ 1 159.0441 -0.73
175.0752 C11H11O2+ 1 175.0754 -0.78
177.0546 C10H9O3+ 1 177.0546 -0.34
179.0704 C10H11O3+ 1 179.0703 0.5
195.0652 C10H11O4+ 1 195.0652 0.08
207.0651 C11H11O4+ 1 207.0652 -0.17
215.1067 C14H15O2+ 1 215.1067 0.06
219.065 C12H11O4+ 1 219.0652 -0.66
221.0815 C12H13O4+ 1 221.0808 2.87
223.0603 C11H11O5+ 1 223.0601 0.81
233.0805 C13H13O4+ 1 233.0808 -1.27
239.1061 C16H15O2+ 1 239.1067 -2.54
241.1234 C16H17O2+ 1 241.1223 4.7
247.0971 C14H15O4+ 1 247.0965 2.61
259.0961 C15H15O4+ 1 259.0965 -1.53
261.112 C15H17O4+ 1 261.1121 -0.48
275.1277 C16H19O4+ 1 275.1278 -0.35
285.1122 C17H17O4+ 1 285.1121 0.37
303.1231 C17H19O5+ 1 303.1227 1.32
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
79.054 6703.3 1
81.0699 39285.4 7
91.0541 16743.4 3
97.0644 6063.6 1
103.054 6341.8 1
109.0648 22036.2 4
131.0488 6052.8 1
135.0808 16641.6 3
159.0439 323683.6 59
175.0752 18358.2 3
177.0546 65461.2 12
179.0704 9394.1 1
195.0652 209946.4 38
207.0651 5431716.2 999
215.1067 23544 4
219.065 27252.8 5
221.0815 16369 3
223.0603 40845.7 7
233.0805 7922.4 1
239.1061 15499.9 2
241.1234 6130.7 1
247.0971 15382.7 2
259.0961 27034.5 4
261.112 46504 8
275.1277 190161.6 34
285.1122 145366.2 26
303.1231 62765.2 11
//
