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
//