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MassBank Record: BML01227

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

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

ACCESSION: BML01227
RECORD_TITLE: Flindersine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0209-0950000000-b8c2a87da3ef25e9c46c
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  109.0635 137 39
  118.064 46 13
  120.0424 111 31
  128.0479 110 31
  130.0662 231 65
  132.0425 163 46
  133.525 39 11
  135.0422 28 8
  140.0475 46 13
  143.0719 35 10
  144.0798 49 14
  146.0226 106 30
  146.0596 208 59
  148.0368 105 30
  152.062 26 7
  156.0418 87 25
  157.0916 31 9
  158.0581 780 220
  158.0948 139 39
  162.0537 96 27
  165.0694 122 34
  166.061 39 11
  167.0732 118 33
  168.0429 447 126
  168.0787 118 33
  168.1012 20 6
  169.0824 25 7
  170.0611 133 38
  172.0738 100 28
  172.1088 125 35
  174.0535 2194 619
  174.088 20 6
  174.1089 35 10
  174.1743 21 6
  181.0872 38 11
  182.0607 55 16
  182.0945 211 60
  183.0811 23 6
  184.1086 42 12
  185.078 24 7
  186.0534 2465 696
  186.0887 894 252
  186.1246 40 11
  186.1463 28 8
  186.1794 31 9
  186.277 20 6
  188.0698 38 11
  191.0704 21 6
  192.0792 368 104
  195.0682 69 19
  198.055 101 29
  199.0654 47 13
  200.0692 138 39
  200.1048 390 110
  200.1499 24 7
  210.0898 1487 420
  210.1285 47 13
  210.1636 20 6
  212.0679 122 34
  213.0779 463 131
  226.0831 33 9
  228.1 3540 999
//

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