ACCESSION: MSBNK-Athens_Univ-AU269806
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.0 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2698
CH$NAME: Mycophenolic acid
CH$NAME: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.1259884
CH$SMILES: COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(O)=O
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
483-60-3
CH$LINK: CHEBI
92545
CH$LINK: KEGG
C20380
CH$LINK: PUBCHEM
CID:446541
CH$LINK: INCHIKEY
HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER
393865
CH$LINK: COMPTOX
DTXSID4041070
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.0-33.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.791 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 306.0821
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0290000000-e96117710174b42647af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0786 C9H11O+ 1 135.0804 -13.92
159.0429 C10H7O2+ 1 159.0441 -7.03
160.0465 C9[13]CH7O2+ 1 160.048 -9.28
175.0754 C11H11O2+ 1 175.0754 0.48
177.0535 C10H9O3+ 1 177.0546 -6.22
178.0558 C9[13]CH9O3+ 1 178.0585 -15.43
179.0707 C10H11O3+ 1 179.0703 2.43
195.0646 C10H11O4+ 1 195.0652 -3.25
207.0646 C11H11O4+ 1 207.0652 -2.67
208.068 C10[13]CH11O4+ 1 208.0691 -5.22
209.0699 C11H11O3[18]O+ 1 209.07 -0.51
215.1078 C14H15O2+ 1 215.1067 5.25
221.08 C12H13O4+ 1 221.0808 -3.74
223.0602 C11H11O5+ 1 223.0601 0.65
261.1105 C15H17O4+ 1 261.1121 -6.22
275.1276 C16H19O4+ 1 275.1278 -0.78
276.1314 C15[13]CH19O4+ 1 276.1317 -1.05
285.1107 C17H17O4+ 1 285.1121 -5.01
303.1238 C17H19O5+ 1 303.1227 3.69
321.1347 C17H21O6+ 1 321.1333 4.6
322.1339 C16[13]CH21O6+ 1 322.1372 -10.21
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
135.0786 828 8
159.0429 8664 89
160.0465 1000 10
175.0754 504 5
177.0535 11732 121
178.0558 1428 14
179.0707 1048 10
195.0646 3876 39
207.0646 96840 999
208.068 11400 117
209.0699 1280 13
215.1078 608 6
221.08 540 5
223.0602 748 7
261.1105 580 5
275.1276 4404 45
276.1314 980 10
285.1107 2240 23
303.1238 1412 14
321.1347 3096 31
322.1339 572 5
//
