ACCESSION: MSBNK-RIKEN-PR010170
RECORD_TITLE: Isoguvacine; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2012.10.22)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Isoguvacine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₉NO₂
CH$EXACT_MASS: 127.06333
CH$SMILES: OC(=O)C(C1)=CCNC1
CH$IUPAC: InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
CH$LINK: CAS 64603-90-3
CH$LINK: KEGG C13694
CH$LINK: PUBCHEM 586283
CH$LINK: INCHIKEY KRVDMABBKYMBHG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30214855

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$CHROMATOGRAPHY: RETENTION_INDEX 1525.9
AC$CHROMATOGRAPHY: RETENTION_TIME 411.37 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 271.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fk9-9700000000-f4440db0566def93274e
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  60 27 27
  61 27 27
  62 3 3
  63 3 3
  64 1 1
  65 7 7
  66 18 18
  67 16 16
  69 7 7
  70 12 12
  71 15 15
  72 30 30
  73 999 999
  74 92 92
  75 110 110
  76 10 10
  77 31 31
  78 20 20
  79 18 18
  80 71 71
  81 104 104
  82 48 48
  83 31 31
  84 18 18
  85 23 23
  86 202 202
  87 22 22
  88 9 9
  89 2 2
  91 1 1
  92 5 5
  93 3 3
  94 6 6
  95 9 9
  96 5 5
  97 14 14
  98 5 5
  99 4 4
  100 23 23
  101 81 81
  102 11 11
  103 10 10
  104 1 1
  105 2 2
  106 12 12
  107 4 4
  108 22 22
  109 18 18
  110 6 6
  111 24 24
  112 9 9
  113 5 5
  114 1 1
  115 2 2
  116 2 2
  117 7 7
  118 1 1
  119 4 4
  120 2 2
  121 8 8
  122 5 5
  123 1 1
  124 5 5
  125 2 2
  126 3 3
  127 1 1
  128 2 2
  129 1 1
  130 1 1
  131 10 10
  132 2 2
  133 25 25
  134 4 4
  135 2 2
  136 6 6
  137 2 2
  138 20 20
  139 7 7
  140 4 4
  141 1 1
  143 1 1
  147 94 94
  148 16 16
  149 8 8
  150 3 3
  151 3 3
  152 73 73
  153 38 38
  154 803 803
  155 149 149
  156 43 43
  157 6 6
  158 1 1
  166 3 3
  167 1 1
  168 1 1
  169 1 1
  170 1 1
  180 12 12
  181 28 28
  182 42 42
  183 10 10
  184 4 4
  196 1 1
  197 1 1
  198 2 2
  199 1 1
  211 3 3
  212 1 1
  226 1 1
  228 4 4
  229 1 1
  243 3 3
  255 8 8
  256 58 58
  257 13 13
  258 5 5
  268 1 1
  270 6 6
  271 44 44
  272 10 10
  273 4 4
//