MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003241
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
//