ACCESSION: MSBNK-Eawag-EA280812
RECORD_TITLE: Mycophenolic acid; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-1910000000-92e91c6ef0f2c538121f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.72
67.0541 C5H7+ 1 67.0542 -1.59
77.0386 C6H5+ 1 77.0386 0.3
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 0.16
91.0542 C7H7+ 1 91.0542 -0.07
93.0698 C7H9+ 1 93.0699 -0.5
95.0491 C6H7O+ 1 95.0491 -0.01
102.0466 C8H6+ 1 102.0464 1.94
103.0543 C8H7+ 1 103.0542 0.91
105.0336 C7H5O+ 1 105.0335 0.94
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.13
109.0647 C7H9O+ 1 109.0648 -0.84
117.0335 C8H5O+ 1 117.0335 -0.01
119.0856 C9H11+ 1 119.0855 0.36
121.0648 C8H9O+ 1 121.0648 0.4
131.0492 C9H7O+ 1 131.0491 0.22
135.0805 C9H11O+ 1 135.0804 0.51
136.0519 C8H8O2+ 1 136.0519 -0.01
139.0754 C8H11O2+ 1 139.0754 0.53
145.0649 C10H9O+ 1 145.0648 0.47
147.044 C9H7O2+ 1 147.0441 -0.58
149.0596 C9H9O2+ 1 149.0597 -0.84
159.0441 C10H7O2+ 1 159.0441 0.03
161.0594 C10H9O2+ 1 161.0597 -1.65
173.0594 C11H9O2+ 1 173.0597 -1.48
175.0754 C11H11O2+ 1 175.0754 0.54
177.0546 C10H9O3+ 1 177.0546 0.05
179.0702 C10H11O3+ 1 179.0703 -0.51
185.0959 C13H13O+ 1 185.0961 -0.93
189.0907 C12H13O2+ 1 189.091 -1.51
191.0699 C11H11O3+ 1 191.0703 -1.73
192.0425 C10H8O4+ 1 192.0417 4.27
193.0493 C10H9O4+ 1 193.0495 -1.17
195.0652 C10H11O4+ 1 195.0652 0.02
207.0653 C11H11O4+ 1 207.0652 0.41
215.1073 C14H15O2+ 1 215.1067 3.09
221.0803 C12H13O4+ 1 221.0808 -2.24
239.1055 C16H15O2+ 1 239.1067 -4.67
241.0865 C15H13O3+ 1 241.0859 2.61
255.0646 C15H11O4+ 1 255.0652 -2.18
270.0892 C16H14O4+ 1 270.0887 1.81
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
65.0385 3345.2 2
67.0541 2359.4 1
77.0386 51370.1 31
79.0542 6547.7 4
81.0699 17488 10
91.0542 296897.9 184
93.0698 2930.7 1
95.0491 4693.4 2
102.0466 5240.7 3
103.0543 253625.8 157
105.0336 4492.3 2
105.0448 14200.7 8
105.0699 6082.9 3
109.0647 4157.8 2
117.0335 12754.2 7
119.0856 4263.2 2
121.0648 7239.4 4
131.0492 97581.4 60
135.0805 25688.2 15
136.0519 4138.8 2
139.0754 4734.6 2
145.0649 9281.5 5
147.044 4380 2
149.0596 23640.6 14
159.0441 1610292.8 999
161.0594 6154.7 3
173.0594 3246 2
175.0754 13634.9 8
177.0546 233120 144
179.0702 49807 30
185.0959 2041.2 1
189.0907 3294.7 2
191.0699 2814.1 1
192.0425 2487.1 1
193.0493 6407.9 3
195.0652 24097.9 14
207.0653 353710.1 219
215.1073 4100.2 2
221.0803 2767.4 1
239.1055 2836.6 1
241.0865 3328.3 2
255.0646 2681 1
270.0892 2815.1 1
//
