ACCESSION: MSBNK-Eawag-EA280813
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0pbc-3900000000-410eebeb0513756f40b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
65.0386 C5H5+ 1 65.0386 0.82
67.0542 C5H7+ 1 67.0542 0.35
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 0.29
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.01
102.0465 C8H6+ 1 102.0464 0.67
103.0543 C8H7+ 1 103.0542 0.52
105.0334 C7H5O+ 1 105.0335 -0.49
105.0447 C6H5N2+ 1 105.0447 0.15
105.0698 C8H9+ 1 105.0699 -0.35
107.0492 C7H7O+ 1 107.0491 0.74
108.0571 C7H8O+ 1 108.057 1.42
115.0544 C9H7+ 1 115.0542 1.25
117.0335 C8H5O+ 1 117.0335 -0.1
117.07 C9H9+ 1 117.0699 0.88
119.0857 C9H11+ 1 119.0855 1.54
121.0647 C8H9O+ 1 121.0648 -0.42
128.062 C10H8+ 1 128.0621 -0.01
131.0491 C9H7O+ 1 131.0491 -0.01
133.0647 C9H9O+ 1 133.0648 -0.84
135.0805 C9H11O+ 1 135.0804 0.36
136.052 C8H8O2+ 1 136.0519 0.58
139.0752 C8H11O2+ 1 139.0754 -1.41
142.0777 C11H10+ 1 142.0777 0.27
145.0648 C10H9O+ 1 145.0648 0.2
147.0439 C9H7O2+ 1 147.0441 -0.86
149.0597 C9H9O2+ 1 149.0597 -0.38
159.044 C10H7O2+ 1 159.0441 -0.48
161.0597 C10H9O2+ 1 161.0597 0.21
163.0392 C9H7O3+ 1 163.039 1.1
171.0809 C12H11O+ 1 171.0804 2.51
173.0605 C11H9O2+ 1 173.0597 4.3
175.0753 C11H11O2+ 1 175.0754 -0.15
177.0546 C10H9O3+ 1 177.0546 -0.4
179.0702 C10H11O3+ 1 179.0703 -0.45
195.0646 C10H11O4+ 1 195.0652 -2.85
207.0651 C11H11O4+ 1 207.0652 -0.27
215.1059 C14H15O2+ 1 215.1067 -3.38
241.0857 C15H13O3+ 1 241.0859 -1.04
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0386 4202.7 4
65.0386 5478.8 6
67.0542 3353.9 3
77.0386 185181.8 207
79.0543 13509.7 15
81.0699 10974.1 12
89.0386 1998.4 2
91.0542 476521.1 535
93.0699 7169 8
95.0491 15453.6 17
102.0465 12582.6 14
103.0543 536693.7 602
105.0334 4656.1 5
105.0447 59705.5 67
105.0698 8716.8 9
107.0492 3594.9 4
108.0571 2655.5 2
115.0544 4187.8 4
117.0335 29974.2 33
117.07 2384.6 2
119.0857 2877 3
121.0647 10125.8 11
128.062 2590.7 2
131.0491 122270.5 137
133.0647 4014.7 4
135.0805 12297.7 13
136.052 8350.5 9
139.0752 2470.7 2
142.0777 2797.3 3
145.0648 12336.2 13
147.0439 2762.5 3
149.0597 19058.5 21
159.044 889445 999
161.0597 4956.3 5
163.0392 5320.8 5
171.0809 1698.5 1
173.0605 2510.3 2
175.0753 4293.7 4
177.0546 91474.4 102
179.0702 30517 34
195.0646 3738.7 4
207.0651 30513 34
215.1059 1743.3 1
241.0857 4285.7 4
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