MassBank Record: MSBNK-Washington_State_Univ-BML00540
ACCESSION: MSBNK-Washington_State_Univ-BML00540
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 0.644
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 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 4.743
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 348.1303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-0e9be96e1609b1aaeb32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
119.0316 143 68
121.0507 60 29
136.0593 192 92
148.0608 2093 999
148.0865 24 11
148.0958 44 21
148.1213 24 11
148.1712 33 16
171.0652 24 11
173.0688 58 28
188.0911 210 100
216.0873 200 95
//