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MassBank Record: BML01239

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

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

ACCESSION: BML01239
RECORD_TITLE: Flindersine; 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 1.139

CH$NAME: Flindersine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H13NO2
CH$EXACT_MASS: 227.094629
CH$SMILES: CC1(C=CC2=C(O1)C3=CC=CC=C3NC2=O)C
CH$IUPAC: InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)
CH$LINK: CAS 523-64-8
CH$LINK: CHEMSPIDER 61532
CH$LINK: PUBCHEM CID:68230
CH$LINK: INCHIKEY PXNMNABLQWUMCX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80200324

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 8.373
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 226
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0873
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0090000000-4ce38ba0718a8fa0f0c9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  100.9817 22 17
  107.0524 23 18
  115.1555 38 30
  181.1577 28 22
  208.078 43 34
  210.0656 25 20
  225.1435 76 60
  226.0887 1274 999
//

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