ACCESSION: MSBNK-Eawag-EA280810
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0a4i-0190000000-51bdcbf497148c8b5520
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.29
91.0543 C7H7+ 1 91.0542 1.03
103.0542 C8H7+ 1 103.0542 -0.26
109.0648 C7H9O+ 1 109.0648 -0.29
135.0805 C9H11O+ 1 135.0804 0.21
159.0441 C10H7O2+ 1 159.0441 0.09
175.0755 C11H11O2+ 1 175.0754 0.77
177.0546 C10H9O3+ 1 177.0546 -0.06
179.0703 C10H11O3+ 1 179.0703 0.11
193.0496 C10H9O4+ 1 193.0495 0.34
195.0652 C10H11O4+ 1 195.0652 0.08
207.0652 C11H11O4+ 1 207.0652 0.12
215.1066 C14H15O2+ 1 215.1067 -0.12
219.0651 C12H11O4+ 1 219.0652 -0.21
221.0805 C12H13O4+ 1 221.0808 -1.56
223.06 C11H11O5+ 1 223.0601 -0.45
233.0812 C13H13O4+ 1 233.0808 1.69
239.1065 C16H15O2+ 1 239.1067 -0.65
241.1226 C16H17O2+ 1 241.1223 1.09
247.0963 C14H15O4+ 1 247.0965 -0.67
257.1179 C16H17O3+ 1 257.1172 2.56
259.0964 C15H15O4+ 1 259.0965 -0.37
261.1121 C15H17O4+ 1 261.1121 -0.1
275.1279 C16H19O4+ 1 275.1278 0.23
285.1121 C17H17O4+ 1 285.1121 -0.16
303.1227 C17H19O5+ 1 303.1227 -0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
81.0699 20451.8 5
91.0543 8365.7 2
103.0542 3829.8 1
109.0648 10939.7 3
135.0805 10309.6 2
159.0441 208783 57
175.0755 10092.5 2
177.0546 43555.1 12
179.0703 7509.9 2
193.0496 5617.4 1
195.0652 145505.2 40
207.0652 3621005.5 999
215.1066 15441.1 4
219.0651 16639.7 4
221.0805 11618.2 3
223.06 26370.1 7
233.0812 4421.5 1
239.1065 7323.1 2
241.1226 4850.9 1
247.0963 9835.5 2
257.1179 6330.9 1
259.0964 16175.9 4
261.1121 27119.4 7
275.1279 124314.5 34
285.1121 89933.1 24
303.1227 44572.8 12
//
