ACCESSION: MSBNK-Eawag-EA280851
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 319.1183
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$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$SPLASH: splash10-002r-0490000000-99420edc8894323b59c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0454 C8H7O2- 1 135.0452 1.61
179.0349 C9H7O4- 1 179.035 -0.74
191.0349 C10H7O4- 1 191.035 -0.38
192.0425 C10H8O4- 1 192.0428 -1.55
199.113 C14H15O- 1 199.1128 0.61
207.0659 C11H11O4- 1 207.0663 -1.99
215.107 C14H15O2- 1 215.1078 -3.27
225.0911 C15H13O2- 1 225.0921 -4.37
228.0791 C14H12O3- 1 228.0792 -0.41
229.0502 C13H9O4- 1 229.0506 -1.97
233.0815 C13H13O4- 1 233.0819 -1.9
243.0673 C14H11O4- 1 243.0663 4.1
243.1026 C15H15O3- 1 243.1027 -0.16
245.0818 C14H13O4- 1 245.0819 -0.54
259.0985 C15H15O4- 1 259.0976 3.5
269.0819 C16H13O4- 1 269.0819 -0.01
275.1287 C16H19O4- 1 275.1289 -0.81
285.0775 C16H13O5- 1 285.0768 2.19
287.0923 C16H15O5- 1 287.0925 -0.76
301.109 C17H17O5- 1 301.1081 2.87
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
135.0454 76948.5 7
179.0349 4779539.7 471
191.0349 3927852.2 387
192.0425 205176.4 20
199.113 121191.5 11
207.0659 69462.4 6
215.107 48095.6 4
225.0911 49700.4 4
228.0791 21814.4 2
229.0502 20784.5 2
233.0815 117433.4 11
243.0673 119196 11
243.1026 961702.4 94
245.0818 124687.8 12
259.0985 54723.8 5
269.0819 626565.6 61
275.1287 3998701.1 394
285.0775 179665.9 17
287.0923 10116479 999
301.109 123583.4 12
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