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MassBank Record: BML00730

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: BML00730
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 0.594

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 NEGATIVE
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 4.385
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 133
MS$FOCUSED_ION: PRECURSOR_M/Z 214.0734
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0900000000-198b257593640a2a3d6b
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  106.0279 2060 26
  107.0368 2745 35
  117.0204 2512 32
  118.0282 611 8
  119.0359 412 5
  132.0308 6772 86
  133.0389 78551 999
  133.0725 1782 23
  133.0872 932 12
  133.1181 684 9
  133.1461 1568 20
  134.0468 53044 675
  134.0796 1410 18
  134.101 977 12
  134.1542 896 11
  142.0405 1811 23
  144.0318 504 6
  146.0467 956 12
  158.047 1468 19
  160.0232 663 8
  160.0618 1020 13
  169.051 3570 45
  170.0459 4731 60
  172.0615 596 8
  173.0348 644 8
  186.077 3618 46
  196.0622 11502 146
  196.1049 400 5
  199.0507 416 5
  214.0722 10386 132
//

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