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MassBank Record: BML00719

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

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

ACCESSION: BML00719
RECORD_TITLE: Bergapten; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.327
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 118
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01b9-0900000000-187f429d7e359302ca69
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  100.0311 161 116
  102.0445 186 134
  103.0511 52 38
  105.0347 40 29
  115.0539 202 146
  117.0331 126 91
  118.041 1383 999
  118.0748 40 29
  118.0938 26 19
  118.1426 23 17
  119.0145 33 24
  120.0173 43 31
  127.0177 24 17
  128.025 104 75
  129.0314 24 17
  131.0475 116 84
  145.0263 238 172
  146.034 480 347
  146.0681 26 19
  156.0195 123 89
  173.02 46 33
  174.0294 903 652
  202.0236 156 113
//

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