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MassBank Record: BML01863

Kinetin-9-riboside; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01863
RECORD_TITLE: Kinetin-9-riboside; 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 0.642

CH$NAME: Kinetin-9-riboside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17N5O5
CH$EXACT_MASS: 347.122969
CH$SMILES: C1=COC(=C1)CNC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
CH$IUPAC: InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
CH$LINK: CAS 4338-47-0
CH$LINK: CHEMSPIDER 19164
CH$LINK: PUBCHEM CID:20345
CH$LINK: INCHIKEY CAGLGYNQQSIUGX-SDBHATRESA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.735
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 134
MS$FOCUSED_ION: PRECURSOR_M/Z 346.1157
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0910000000-f7fbcf5f62adacb760f0
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  105.0454 28 18
  106.0284 477 314
  106.0419 46 30
  107.0343 58 38
  108.498 33 22
  117.0194 69 45
  118.026 46 30
  132.0253 30 20
  132.0328 92 61
  133.0389 1307 860
  133.0603 32 21
  133.0774 31 20
  133.0966 23 15
  134.0465 1518 999
  134.0661 33 22
  134.0856 68 45
  134.1548 21 14
  138.5012 27 18
  142.0401 41 27
  144.0294 29 19
  146.0464 87 57
  158.044 34 22
  159.0663 38 25
  159.7792 58 38
  163.3925 43 28
  169.0521 178 117
  170.0507 106 70
  172.0635 61 40
  173.0293 71 47
  180.305 38 25
  182.7885 20 13
  184.0629 21 14
  186.077 87 57
  196.0613 165 109
  199.0514 24 16
  211.4276 27 18
  213.0569 24 16
  214.0492 25 16
  214.0728 691 455
  214.1399 20 13
  225.7232 30 20
  311.1666 28 18
  317.6944 29 19
  328.5004 29 19
//

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