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MassBank Record: BML00701

Bergapten; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML00701
RECORD_TITLE: Bergapten; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 7.327
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 217
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0090000000-d0dd8082e47d3cdf89c8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  115.0523 55 10
  117.067 27 5
  118.0419 70 13
  131.0491 42 8
  173.0585 110 20
  174.0292 201 37
  202.0251 1575 293
  202.0732 61 11
  217.0473 5372 999
//

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