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MassBank Record: BML00275

Mycophenolic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00275
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.096

CH$NAME: Mycophenolic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.125988
CH$SMILES: CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC
CH$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)
CH$LINK: CAS 24280-93-1
CH$LINK: CHEMSPIDER 4122
CH$LINK: PUBCHEM CID:4272
CH$LINK: INCHIKEY HPNSFSBZBAHARI-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.089
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0980000000-111cc2e25eb4ab890e8f
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  187.0749 535 145
  187.1163 51 14
  188.3789 21 6
  190.024 52 14
  190.0354 28 8
  191.0343 3696 999
  191.0736 149 40
  191.089 78 21
  191.1074 81 22
  191.1264 56 15
  191.1627 64 17
  191.2302 21 6
  191.3219 25 7
  191.3543 42 11
  191.3768 33 9
  191.5818 30 8
  191.909 33 9
  192.0403 507 137
  192.0573 20 5
  192.3981 22 6
  193.0477 79 21
  197.0659 25 7
  197.0929 72 19
  199.0736 178 48
  199.1096 21 6
  200.0802 124 34
  201.0523 23 6
  201.0898 405 109
  201.1149 40 11
  203.0327 906 245
  203.0866 29 8
  203.6389 24 6
  205.0504 2018 545
  205.0921 88 24
  205.113 39 11
  205.1837 28 8
  205.2308 62 17
  205.8243 26 7
  210.0722 24 6
  213.0577 20 5
  214.0572 42 11
  214.1048 25 7
  215.0689 35 9
  215.109 174 47
  217.0492 50 14
  217.0831 82 22
  227.0697 122 33
  227.1271 20 5
  229.0507 99 27
  230.0628 25 7
  231.0626 284 77
  231.6966 38 10
  241.084 34 9
  243.0726 64 17
  243.3403 41 11
  245.0816 511 138
  245.1245 23 6
  248.9494 24 6
  261.1354 30 8
  275.1343 42 11
  283.2381 27 7
//

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