ACCESSION: MSBNK-Washington_State_Univ-BML01221
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 1.140

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 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 8.328
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 228
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0190000000-b5fabe851cd5cfdea3f5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  130.0617 25 3
  132.0455 27 3
  158.0596 61 6
  162.0507 21 2
  168.043 30 3
  170.0572 38 4
  172.5361 40 4
  174.0529 308 33
  186.0537 647 68
  186.0901 188 20
  186.1186 28 3
  192.0804 23 2
  198.0536 21 2
  200.1042 128 14
  200.1142 27 3
  210.0889 243 26
  213.0733 49 5
  228.1007 9464 999
//