ACCESSION: MSBNK-Fiocruz-FIO00529
RECORD_TITLE: Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB244_Thioinosinic-acid_pos_50eV_CB000084.txt

CH$NAME: Thioinosinic acid
CH$COMPOUND_CLASS: unknown, drug metabolite
CH$FORMULA: C₁₀H₁₃N₄O₇PS
CH$EXACT_MASS: 364.02426
CH$SMILES: [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS 53-83-8
CH$LINK: CHEMSPIDER 2298861
CH$LINK: PUBCHEM 5184161
CH$LINK: INCHIKEY ZKRFOXLVOKTUTA-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID80926618

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 153.023400
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-4dc22cccdaa7c85f7c70
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  97.028700 1996.000000 52
  119.035700 2030.000000 53
  126.012600 618.000000 16
  153.023400 38174.000000 999
  154.025400 1852.000000 48
  155.019200 1425.000000 37
//