ACCESSION: MSBNK-Eawag-EA280811
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0a4i-0890000000-c295a83b84c00d94f85f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.69
77.0387 C6H5+ 1 77.0386 1.73
79.0542 C6H7+ 1 79.0542 -0.21
81.0699 C6H9+ 1 81.0699 0.41
91.0542 C7H7+ 1 91.0542 0.15
93.0702 C7H9+ 1 93.0699 3.37
95.0493 C6H7O+ 1 95.0491 1.35
103.0543 C8H7+ 1 103.0542 0.81
109.0647 C7H9O+ 1 109.0648 -0.84
131.0492 C9H7O+ 1 131.0491 0.45
135.0806 C9H11O+ 1 135.0804 1.25
139.0752 C8H11O2+ 1 139.0754 -1.12
144.1014 C7H14NO2+ 1 144.1019 -3.3
145.0649 C10H9O+ 1 145.0648 0.47
149.0597 C9H9O2+ 1 149.0597 0.16
159.0441 C10H7O2+ 1 159.0441 0.53
161.0595 C10H9O2+ 1 161.0597 -1.09
175.0754 C11H11O2+ 1 175.0754 0.54
177.0548 C10H9O3+ 1 177.0546 0.73
179.0702 C10H11O3+ 1 179.0703 -0.17
189.0912 C12H13O2+ 1 189.091 0.92
191.0699 C11H11O3+ 1 191.0703 -2.1
192.0408 C10H8O4+ 1 192.0417 -4.64
193.0496 C10H9O4+ 1 193.0495 0.49
195.0654 C10H11O4+ 1 195.0652 1.05
207.0653 C11H11O4+ 1 207.0652 0.7
215.1066 C14H15O2+ 1 215.1067 -0.08
219.0653 C12H11O4+ 1 219.0652 0.57
221.0809 C12H13O4+ 1 221.0808 0.16
223.0599 C11H11O5+ 1 223.0601 -0.72
233.0808 C13H13O4+ 1 233.0808 -0.02
239.1068 C16H15O2+ 1 239.1067 0.77
241.1231 C16H17O2+ 1 241.1223 3.21
247.0972 C14H15O4+ 1 247.0965 3.01
255.0643 C15H11O4+ 1 255.0652 -3.51
257.117 C16H17O3+ 1 257.1172 -0.7
259.0968 C15H15O4+ 1 259.0965 1.1
261.1121 C15H17O4+ 1 261.1121 -0.33
267.1012 C17H15O3+ 1 267.1016 -1.35
270.0888 C16H14O4+ 1 270.0887 0.7
275.1284 C16H19O4+ 1 275.1278 2.16
285.1128 C17H17O4+ 1 285.1121 2.23
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
67.0543 2350.5 1
77.0387 3832.7 2
79.0542 5514.4 2
81.0699 20765.4 10
91.0542 97938.7 51
93.0702 3285.2 1
95.0493 4532 2
103.0543 61076.9 32
109.0647 6219 3
131.0492 41655.6 21
135.0806 33457.4 17
139.0752 3066.2 1
144.1014 2291.1 1
145.0649 3005 1
149.0597 9550.9 5
159.0441 1322576.5 695
161.0595 8134.3 4
175.0754 19490.6 10
177.0548 228507.2 120
179.0702 39767.5 20
189.0912 3435.5 1
191.0699 4880.9 2
192.0408 2506.9 1
193.0496 9958.2 5
195.0654 89748.5 47
207.0653 1899657.7 999
215.1066 17051 8
219.0653 7831.4 4
221.0809 13922.2 7
223.0599 11634.1 6
233.0808 3987.1 2
239.1068 11105.6 5
241.1231 4206.4 2
247.0972 4529.7 2
255.0643 1959.8 1
257.117 4876.7 2
259.0968 2038 1
261.1121 6791.9 3
267.1012 2713 1
270.0888 11631.2 6
275.1284 3922.9 2
285.1128 13434.9 7
//
