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MassBank Record: BML01684

Esculetin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01684
RECORD_TITLE: Esculetin; 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 0.428

CH$NAME: Esculetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.026609
CH$SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: CAS 305-01-1
CH$LINK: CHEMSPIDER 4444764
CH$LINK: PUBCHEM CID:5281416
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3075383

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 3.125
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 177
MS$FOCUSED_ION: PRECURSOR_M/Z 177.0193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-057i-0900000000-f1f7d3c5c646263fec5a
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  102.0886 31 20
  104.0259 37 24
  105.0349 1058 694
  105.0654 32 21
  106.1528 25 16
  107.0142 39 26
  109.0308 66 43
  121.0315 139 91
  133.0298 1440 945
  133.0666 58 38
  133.0891 31 20
  149.0234 212 139
  149.3111 20 13
  173.9047 27 18
  177.0206 1523 999
//

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