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MassBank Record: BML01233

Flindersine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01233
RECORD_TITLE: Flindersine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 168
MS$FOCUSED_ION: PRECURSOR_M/Z 228.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-655a8d8ece3c0c8faf73
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  101.0388 76 104
  102.0328 29 40
  103.0553 140 192
  104.0492 94 129
  106.0657 26 36
  113.0368 112 153
  115.0534 313 429
  116.047 79 108
  116.056 30 41
  117.0536 27 37
  117.0598 63 86
  118.0645 91 125
  120.0435 458 628
  127.0545 129 177
  128.0491 472 647
  129.0576 32 44
  129.071 31 42
  130.0278 106 145
  130.0645 671 920
  130.0945 24 33
  132.0453 109 149
  139.051 26 36
  140.0488 494 677
  140.0874 22 30
  141.0528 26 36
  142.0651 93 127
  143.0742 71 97
  144.0418 74 101
  144.0784 32 44
  146.0227 105 144
  146.0586 106 145
  148.045 27 37
  152.0641 46 63
  153.0665 28 38
  154.0641 88 121
  156.0439 90 123
  156.0798 68 93
  156.0914 24 33
  157.0819 30 41
  158.061 102 140
  165.0683 162 222
  166.0641 199 273
  167.0719 698 957
  168.0431 729 999
  168.0659 20 27
  168.0806 91 125
  170.0603 340 466
  172.0763 24 33
  174.0525 237 325
  177.0546 40 55
  178.0659 27 37
  179.0709 43 59
  180.0803 105 144
  182.0571 33 45
  182.0981 31 42
  184.0745 71 97
  186.056 155 212
  190.065 53 73
  191.0705 72 99
  192.0817 69 95
  194.0555 61 84
  195.0683 164 225
  198.0542 453 621
  208.0783 36 49
  210.0884 65 89
  210.1038 26 36
  212.0687 293 402
  213.0716 23 32
//

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