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MassBank Record: BML00229

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

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

ACCESSION: BML00229
RECORD_TITLE: Capensine; 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 1.051

CH$NAME: Capensine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H16O5
CH$EXACT_MASS: 276.099774
CH$SMILES: CC(=CCOC1=C(C=C2C=CC(=O)OC2=C1O)OC)C
CH$IUPAC: InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3
CH$LINK: CHEMSPIDER 559932
CH$LINK: PUBCHEM CID:644959
CH$LINK: INCHIKEY QJZRVRVZRIXGMR-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 7.753
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 163
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08g0-0900000000-6f67de7b841078c4221a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  105.0304 91 64
  107.0143 1204 845
  107.0441 59 41
  107.0621 47 33
  107.097 29 20
  107.326 20 14
  107.7293 31 22
  110.9402 73 51
  112.4442 65 46
  113.8482 20 14
  117.1293 220 154
  119.0122 217 152
  119.0475 23 16
  135.0084 1072 753
  135.0328 47 33
  135.0456 49 34
  135.1034 21 15
  135.7393 27 19
  135.9764 32 22
  137.4605 111 78
  144.4919 23 16
  147.0123 53 37
  148.9168 37 26
  154.0014 20 14
  158.8725 30 21
  159.0028 46 32
  163.0017 1423 999
  163.0448 56 39
  163.0889 24 17
  163.1226 29 20
  163.6274 20 14
  164.3103 25 18
  177.0147 48 34
  187.856 27 19
  188.7099 50 35
  190.9969 385 270
  191.0313 22 15
  194.1799 21 15
  210.1081 29 20
  210.6162 21 15
  214.5101 38 27
  230.0365 26 18
  252.8719 23 16
//

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