ACCESSION: MSBNK-Washington_State_Univ-BML01445
RECORD_TITLE: 2-(6-amino-8-sulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 298
MS$FOCUSED_ION: PRECURSOR_M/Z 298.0615
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0290000000-d6d9c90b4438eb607d8f
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  102.0434 27 25
  104.502 28 26
  121.1239 25 23
  150.0391 45 42
  165.0158 23 22
  166.018 81 76
  166.0317 46 43
  178.0212 46 43
  180.0327 33 31
  190.0182 73 69
  208.0334 182 171
  222.0511 57 54
  231.3237 24 23
  248.1902 24 23
  260.1893 33 31
  297.735 26 24
  298.0603 1064 999
//