ACCESSION: MSBNK-Washington_State_Univ-BML00176
RECORD_TITLE: Capensine; 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 1.050

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 POSITIVE
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 7.744
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 209
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1071
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0960000000-128c5b41216415eec68f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  107.0487 41 79
  110.0296 25 48
  133.0288 40 77
  135.044 99 191
  138.0322 21 41
  149.0194 183 353
  149.0309 20 39
  163.0362 131 253
  177.0177 29 56
  181.0458 22 42
  181.0569 25 48
  194.02 117 226
  209.0442 518 999
//