ACCESSION: MSBNK-Eawag-EA280806
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-1910000000-107f1e78387f32f7de88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.38
77.0386 C6H5+ 1 77.0386 0.17
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 0.04
91.0542 C7H7+ 1 91.0542 -0.4
93.0699 C7H9+ 1 93.0699 0.47
95.0493 C6H7O+ 1 95.0491 1.25
97.0646 C6H9O+ 1 97.0648 -2.38
102.0464 C8H6+ 1 102.0464 0.47
103.0543 C8H7+ 1 103.0542 0.42
105.0334 C7H5O+ 1 105.0335 -0.77
105.0447 C6H5N2+ 1 105.0447 0.05
105.0697 C8H9+ 1 105.0699 -1.49
107.0496 C7H7O+ 1 107.0491 4.29
109.0648 C7H9O+ 1 109.0648 -0.1
117.0333 C8H5O+ 1 117.0335 -1.63
121.0648 C8H9O+ 1 121.0648 0.15
131.0491 C9H7O+ 1 131.0491 -0.01
133.0654 C9H9O+ 1 133.0648 4.8
135.0804 C9H11O+ 1 135.0804 -0.23
136.0518 C8H8O2+ 1 136.0519 -0.3
139.0755 C8H11O2+ 1 139.0754 0.82
145.0647 C10H9O+ 1 145.0648 -0.7
147.0443 C9H7O2+ 1 147.0441 1.52
149.0596 C9H9O2+ 1 149.0597 -0.84
159.0439 C10H7O2+ 1 159.0441 -0.67
161.0595 C10H9O2+ 1 161.0597 -1.03
163.0387 C9H7O3+ 1 163.039 -1.9
165.0548 C9H9O3+ 1 165.0546 1.27
175.0753 C11H11O2+ 1 175.0754 -0.26
177.0545 C10H9O3+ 1 177.0546 -0.46
179.0702 C10H11O3+ 1 179.0703 -0.45
185.0963 C13H13O+ 1 185.0961 1.34
189.0915 C12H13O2+ 1 189.091 2.82
191.0702 C11H11O3+ 1 191.0703 -0.26
192.0419 C10H8O4+ 1 192.0417 1.04
193.0494 C10H9O4+ 1 193.0495 -0.6
195.0651 C10H11O4+ 1 195.0652 -0.59
207.0652 C11H11O4+ 1 207.0652 -0.03
215.1062 C14H15O2+ 1 215.1067 -1.98
221.08 C12H13O4+ 1 221.0808 -3.6
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
67.054 4475.3 1
77.0386 84786.3 34
79.0542 14506.7 5
81.0699 30773.3 12
91.0542 440304.6 181
93.0699 7576.7 3
95.0493 8623.4 3
97.0646 3801.2 1
102.0464 5853.9 2
103.0543 376667.5 154
105.0334 6875.6 2
105.0447 22268.1 9
105.0697 8444.6 3
107.0496 3477.3 1
109.0648 4965.7 2
117.0333 17373.5 7
121.0648 8543.8 3
131.0491 163708.7 67
133.0654 7469.2 3
135.0804 38449.5 15
136.0518 8167 3
139.0755 9480.8 3
145.0647 12974.8 5
147.0443 4188.1 1
149.0596 38510.5 15
159.0439 2427912.2 999
161.0595 9338.1 3
163.0387 3979.8 1
165.0548 3518.3 1
175.0753 23153.4 9
177.0545 359014.2 147
179.0702 79758.2 32
185.0963 4893.1 2
189.0915 5828.5 2
191.0702 7447.6 3
192.0419 4011.8 1
193.0494 9657 3
195.0651 37178.8 15
207.0652 537916.7 221
215.1062 10362.3 4
221.08 5427.6 2
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