MassBank Record: OUF00272



 Hypotaurine; GC-EI-TOF; MS; n TMS; RT:600.711 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00272
RECORD_TITLE: Hypotaurine; GC-EI-TOF; MS; n TMS; RT:600.711 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Hypotaurine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C2H7NO2S CH$EXACT_MASS: 109.01975 CH$SMILES: NCCS(O)=O CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) CH$LINK: CAS 300-84-5 CH$LINK: CHEBI 16668 CH$LINK: CHEMSPIDER 96959 CH$LINK: KEGG C00519 CH$LINK: PUBCHEM 107812 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500 AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min) AC$CHROMATOGRAPHY: RETENTION_INDEX 1598.394 AC$CHROMATOGRAPHY: RETENTION_TIME 600.711 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0f79-0900000000-468e3da761e4d86223b1 PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 85 14 14 86 163 163 87 24 24 88 11 11 89 5 5 90 3 3 91 7 7 92 3 3 93 2 2 95 1 1 97 1 1 98 9 9 99 11 11 100 999 999 101 115 115 102 57 57 103 13 13 104 5 5 105 6 6 106 3 3 107 1 1 108 1 1 112 1 1 113 18 18 114 165 165 115 39 39 116 66 66 117 26 26 118 8 8 119 16 16 120 4 4 121 3 3 122 21 21 123 2 2 124 2 2 128 1 1 129 9 9 130 160 160 131 52 52 132 31 31 133 94 94 134 16 16 135 19 19 136 3 3 137 10 10 138 2 2 139 1 1 142 2 2 143 1 1 144 3 3 145 2 2 146 32 32 147 248 248 148 52 52 149 28 28 150 5 5 151 2 2 156 2 2 157 1 1 158 6 6 159 2 2 160 6 6 161 3 3 162 1 1 163 1 1 164 1 1 165 1 1 170 1 1 172 112 112 173 22 22 174 181 181 175 33 33 176 50 50 177 9 9 178 4 4 179 1 1 186 2 2 187 18 18 188 832 832 189 165 165 190 70 70 191 9 9 192 2 2 194 7 7 195 1 1 204 1 1 205 1 1 206 1 1 209 6 6 210 1 1 211 1 1 220 2 2 221 1 1 222 4 4 248 15 15 249 4 4 250 2 2 310 20 20 311 6 6 312 4 4 //