MassBank Record: BML00027

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

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

ACCESSION: BML00027
RECORD_TITLE: Cytisine; 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 0.052

CH$NAME: Cytisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14N2O
CH$EXACT_MASS: 190.110613
CH$SMILES: C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
CH$LINK: CAS 485-35-8
CH$LINK: CHEMSPIDER 9818
CH$LINK: PUBCHEM CID:10235
CH$LINK: INCHIKEY ANJTVLIZGCUXLD-DTWKUNHWSA-N
CH$LINK: COMPTOX DTXSID00883395

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 0.384
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 148
MS$FOCUSED_ION: PRECURSOR_M/Z 191.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0k9t-0900000000-595fd68b2d2eece7b2ff
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  102.0502 20 22
  103.0534 521 577
  104.0475 519 575
  105.0574 430 476
  105.0852 21 23
  106.0649 361 400
  107.0513 32 35
  108.0453 85 94
  109.0535 59 65
  115.055 224 248
  116.0466 76 84
  116.0591 20 22
  117.0592 198 219
  117.075 31 34
  118.0642 209 231
  119.0691 31 34
  120.0473 24 27
  120.0815 337 373
  122.0567 66 73
  127.0511 109 121
  127.0672 22 24
  128.0505 49 54
  129.0685 21 23
  130.0658 283 313
  131.0803 23 25
  132.0479 49 54
  132.0802 65 72
  133.0514 562 622
  133.0813 23 25
  134.0587 281 311
  134.0956 89 99
  142.0647 38 42
  143.0718 97 107
  144.0797 56 62
  146.0593 528 585
  146.0958 39 43
  147.0649 123 136
  148.075 902 999
  148.119 28 31
  160.0766 23 25
  162.0912 50 55
//