ACCESSION: MSBNK-Kazusa-KZ000039
RECORD_TITLE: Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:154
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_01542_P000119

CH$NAME: Isoguvacine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₉NO₂
CH$EXACT_MASS: 127.06333
CH$SMILES: OC(=O)C(C1)N=CCC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)
CH$LINK: CAS 64603-90-3
CH$LINK: KEGG C13694
CH$LINK: INCHIKEY CSDPVAKVEWETFG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50952722

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 1622.6
AC$CHROMATOGRAPHY: RETENTION_TIME 757.963 sec

MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udi-2900000000-69a4768f7423b3734587
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  82 81 81
  83 29 29
  84 16 16
  85 22 22
  86 205 205
  87 21 21
  88 8 8
  89 1 1
  90 1 1
  91 1 1
  92 4 4
  93 3 3
  94 6 6
  95 8 8
  96 5 5
  97 13 13
  98 4 4
  99 3 3
  100 22 22
  101 76 76
  102 10 10
  103 11 11
  104 1 1
  105 2 2
  106 17 17
  107 6 6
  108 21 21
  109 21 21
  110 6 6
  111 23 23
  112 7 7
  113 4 4
  114 1 1
  115 2 2
  116 2 2
  117 6 6
  118 1 1
  119 3 3
  120 2 2
  121 6 6
  122 3 3
  123 1 1
  124 4 4
  125 1 1
  126 2 2
  127 1 1
  128 2 2
  129 1 1
  131 7 7
  132 2 2
  133 16 16
  134 2 2
  135 1 1
  136 8 8
  137 2 2
  138 15 15
  139 6 6
  140 3 3
  141 1 1
  143 1 1
  147 92 92
  148 16 16
  149 9 9
  150 3 3
  151 3 3
  152 90 90
  153 48 48
  154 999 999
  155 157 157
  156 42 42
  157 5 5
  158 1 1
  166 3 3
  167 1 1
  168 1 1
  169 1 1
  170 1 1
  180 24 24
  181 32 32
  182 49 49
  183 11 11
  184 6 6
  185 1 1
  196 1 1
  197 1 1
  198 2 2
  199 2 2
  211 3 3
  212 1 1
  226 1 1
  228 3 3
  229 1 1
  243 3 3
  255 8 8
  256 62 62
  257 14 14
  258 5 5
  268 1 1
  270 7 7
  271 42 42
  272 10 10
  273 3 3
//