MassBank Record: MSBNK-Washington_State_Univ-BML01452
ACCESSION: MSBNK-Washington_State_Univ-BML01452
RECORD_TITLE: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; 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 0.330
CH$NAME: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N5O4S
CH$EXACT_MASS: 299.068825
CH$SMILES: C1=NC2=C(C(=N1)N)NC(=S)N2C3C(C(C(O3)CO)O)O
CH$IUPAC: InChI=1S/C10H13N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,14,20)(H2,11,12,13)
CH$LINK: CAS
3001-45-4
CH$LINK: CHEMSPIDER
2143733
CH$LINK: PUBCHEM
CID:2868728
CH$LINK: INCHIKEY
QILZVYQRHGBEAR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00935888
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.434
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 166
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0615
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-066r-0980000000-cd0ca7a4210024acf65d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
137.9993 33 56
146.0495 90 152
165.014 41 69
166.0187 590 999
174.0398 29 49
180.034 119 201
183.031 41 69
208.029 457 774
208.0697 25 42
209.3716 37 63
211.0643 57 97
230.6569 32 54
235.2616 33 56
286.2153 25 42
298.064 195 330
//