ACCESSION: MSBNK-Washington_State_Univ-BML00710
RECORD_TITLE: Bergapten; 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 0.995

CH$NAME: Bergapten
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₈O₄
CH$EXACT_MASS: 216.042259
CH$SMILES: COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: CAS 484-20-8
CH$LINK: CHEMSPIDER 2265
CH$LINK: PUBCHEM CID:2355
CH$LINK: INCHIKEY BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1025560

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 7.327
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 202
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0390000000-b51bcbe48eab7eb99e0f
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  100.0304 23 6
  105.0719 27 7
  115.0551 227 56
  117.0723 33 8
  118.0425 189 46
  130.0394 38 9
  131.0498 163 40
  143.0495 52 13
  145.0235 44 11
  145.0627 41 10
  146.0356 149 37
  158.032 66 16
  161.0558 75 18
  161.065 25 6
  173.025 25 6
  173.0574 109 27
  174.0295 822 202
  174.076 23 6
  202.0247 4065 999
  202.0644 142 35
  202.0851 58 14
  202.1249 32 8
  202.1568 68 17
  202.202 24 6
  202.3609 22 5
  217.0466 942 232
//