ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003241
RECORD_TITLE: SULPYRINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: SULPYRINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₃NaO₄S
CH$EXACT_MASS: 333.07592
CH$SMILES: [Na]OS(=O)(=O)CN(C)C(=C(C)1)C(=O)N(c(c2)cccc2)N(C)1
CH$IUPAC: InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
CH$LINK: INCHIKEY DJGAAPFSPWAYTJ-UHFFFAOYSA-M
CH$LINK: COMPTOX DTXSID8020543

AC$INSTRUMENT: HITACHI RMU-6E
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-066r-9120000000-b465330a1885c099bc73
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41 20 200
  42 51 510
  44 10 100
  48 17 170
  51 27 270
  54 22 220
  56 99.99 999
  57 40 400
  64 51 510
  65 20 200
  68 12 120
  77 42 420
  83 65 650
  91 37 370
  96 22 220
  97 37 370
  98 36 360
  119 45 450
  123 72 720
  215 52 520
  217 78 780
  218 22 220
//