ACCESSION: MSBNK-Kazusa-KZ000175
RECORD_TITLE: 3-Aminopropionitrile; GC-EI-TOF; MS; x TMS; BP:86
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01408_P000085

CH$NAME: 3-Aminopropionitrile
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₆N₂
CH$EXACT_MASS: 70.05310
CH$SMILES: NCCC#N
CH$IUPAC: InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
CH$LINK: CAS 151-18-8
CH$LINK: KEGG C05670
CH$LINK: INCHIKEY AGSPXMVUFBBBMO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6048418

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1378.9
AC$CHROMATOGRAPHY: RETENTION_TIME 623.212 sec

MS$FOCUSED_ION: BASE_PEAK 86
MS$FOCUSED_ION: DERIVATIVE_TYPE x TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-3900000000-75972f9c9d6ba1c09de2
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  82 11 11
  83 13 13
  84 95 95
  85 43 43
  86 999 999
  87 97 97
  88 35 35
  89 3 3
  92 28 28
  93 2 2
  94 1 1
  95 2 2
  96 2 2
  97 14 14
  98 250 250
  99 51 51
  100 332 332
  101 67 67
  102 34 34
  103 7 7
  104 2 2
  110 2 2
  111 28 28
  112 6 6
  113 24 24
  114 23 23
  115 31 31
  116 25 25
  117 26 26
  118 5 5
  119 2 2
  124 1 1
  125 11 11
  126 8 8
  127 4 4
  128 3 3
  129 13 13
  130 93 93
  131 37 37
  132 11 11
  133 2 2
  140 2 2
  141 11 11
  142 5 5
  143 2 2
  144 3 3
  145 1 1
  146 28 28
  147 5 5
  148 2 2
  154 2 2
  155 1 1
  156 10 10
  157 2 2
  158 6 6
  159 1 1
  160 1 1
  169 1 1
  170 981 981
  171 198 198
  172 241 241
  173 45 45
  174 914 914
  175 158 158
  176 66 66
  177 7 7
  178 1 1
  183 3 3
  184 2 2
  185 1 1
  186 1 1
  188 1 1
  197 3 3
  199 360 360
  200 71 71
  201 31 31
  202 3 3
  214 3 3
//