ACCESSION: MSBNK-Washington_State_Univ-BML00203
RECORD_TITLE: Capensine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0290000000-94e17400bbd56f3a8a49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  107.0208 62 12
  135.0048 61 12
  163.0008 112 22
  190.9982 1017 199
  191.0307 73 14
  191.7464 26 5
  205.9757 27 5
  206.0214 5097 999
  206.0613 148 29
  206.0824 99 19
  206.0974 45 9
  206.1298 32 6
  206.1541 64 13
  206.1864 35 7
  206.3936 34 7
  206.465 30 6
  206.5831 30 6
  207.0216 44 9
  215.4429 54 11
//