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MassBank Record: BML00268

Mycophenolic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML00268
RECORD_TITLE: Mycophenolic acid; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 319
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00mo-0984000000-7b7dc767d047e552b997
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  107.051 73 8
  133.0619 101 11
  135.048 179 20
  139.0734 51 6
  147.0417 57 6
  148.0522 616 67
  149.0611 139 15
  158.0771 80 9
  160.0493 63 7
  161.0606 111 12
  161.1002 54 6
  163.0389 76 8
  171.1203 67 7
  173.0576 148 16
  174.0773 58 6
  175.1104 48 5
  176.0034 48 5
  176.0475 52 6
  177.018 114 12
  178.0228 129 14
  179.0341 3588 393
  179.0599 93 10
  179.0765 109 12
  179.0988 75 8
  179.1619 62 7
  183.0918 69 8
  184.0845 71 8
  187.075 214 23
  188.0839 129 14
  189.091 78 9
  191.0338 6626 725
  191.0757 208 23
  191.1043 90 10
  191.1647 66 7
  192.0422 3277 359
  192.0981 110 12
  192.1666 50 5
  198.1016 56 6
  199.1131 592 65
  201.0623 86 9
  201.0853 208 23
  201.1045 110 12
  203.0345 188 21
  203.0693 69 8
  205.0501 1925 211
  205.0943 68 7
  206.0596 153 17
  207.0668 1263 138
  207.1086 98 11
  215.0743 50 5
  215.1073 448 49
  216.124 145 16
  225.094 227 25
  228.0756 47 5
  231.0625 242 26
  231.1323 81 9
  232.0682 96 11
  233.0786 242 26
  241.0834 116 13
  242.0972 176 19
  243.1012 1013 111
  243.1341 86 9
  245.0809 570 62
  245.1193 47 5
  247.0968 90 10
  247.1286 97 11
  259.1005 65 7
  260.1118 56 6
  269.0789 509 56
  273.105 64 7
  275.1281 4633 507
  275.1786 229 25
  275.2284 74 8
  275.2791 52 6
  285.0726 152 17
  287.093 2489 272
  287.1466 149 16
  291.1274 76 8
  301.113 173 19
  319.1177 9131 999
//

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