MassBank Record: MSBNK-Washington_State_Univ-BML01459
ACCESSION: MSBNK-Washington_State_Univ-BML01459
RECORD_TITLE: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; 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 0.330
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 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$CHROMATOGRAPHY: RETENTION_TIME 2.434
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0615
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-015a-0910000000-faed178df0059a70d39e
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
119.036 31 163
134.0466 32 168
134.9194 72 379
139.005 121 636
144.8001 71 373
146.0465 91 478
147.0551 91 478
149.098 31 163
151.0048 25 131
153.0246 20 105
153.4263 23 121
165.0117 143 752
166.0219 164 862
171.9271 28 147
178.0164 42 221
179.0223 41 216
180.0368 190 999
208.0317 57 300
222.0325 29 152
242.427 54 284
272.4784 21 110
428.0075 41 216
432.7158 24 126
535.9505 25 131
541.6736 21 110
563.4826 62 326
630.3476 36 189
667.6826 45 237
685.4387 43 226
750.2866 48 252
982.4646 34 179
983.346 38 200
989.2351 29 152
//
system version 2.2.8-SNAPSHOT