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MassBank Record: BML00706

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

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

ACCESSION: BML00706
RECORD_TITLE: Kinetin; 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 0.598

CH$NAME: Kinetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H9N5O
CH$EXACT_MASS: 215.08071
CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
CH$IUPAC: InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
CH$LINK: CAS 525-79-1
CH$LINK: CHEMSPIDER 3698
CH$LINK: PUBCHEM CID:3830
CH$LINK: INCHIKEY QANMHLXAZMSUEX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9035175

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 4.405
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 216.0880
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-7cc826d8b5efe0d89fd8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109.0512 42 8
  119.0348 332 63
  121.0508 222 42
  134.0703 39 7
  135.0662 142 27
  136.0615 1067 202
  146.0569 30 6
  147.0633 38 7
  148.0609 5274 999
  148.0935 146 28
  148.1039 42 8
  148.111 45 9
  148.1233 27 5
  148.1431 39 7
  148.1732 80 15
  160.0605 34 6
  161.083 109 21
  162.0786 58 11
  171.0662 223 42
  172.061 60 11
  173.0687 672 127
  186.0746 27 5
  188.0914 1175 223
  188.1291 49 9
  198.0738 116 22
  199.062 28 5
  216.0865 675 128
//

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