ACCESSION: MSBNK-RIKEN-PR010198
RECORD_TITLE: Indoleacetic acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Indole-3-acetic acid
CH$NAME: Indole-3-acetate
CH$NAME: Indoleacetate
CH$NAME: Indoleacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: CAS 87-51-4
CH$LINK: CHEBI 16411
CH$LINK: KEGG C00954
CH$LINK: NIKKAJI J5.156J
CH$LINK: PUBCHEM 4205
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020738

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$CHROMATOGRAPHY: RETENTION_INDEX 1968.4
AC$CHROMATOGRAPHY: RETENTION_TIME 509.248 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C16H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 319.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0fk9-9250000000-a5f931fc3292056dba65
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  60 7 7
  61 15 15
  62 4 4
  63 9 9
  64 1 1
  65 2 2
  66 2 2
  67 3 3
  69 1 1
  70 7 7
  71 5 5
  72 18 18
  73 999 999
  74 98 98
  75 113 113
  76 25 25
  77 33 33
  78 6 6
  79 9 9
  80 1 1
  83 2 2
  84 4 4
  85 2 2
  86 1 1
  87 2 2
  88 1 1
  89 4 4
  90 1 1
  91 4 4
  92 1 1
  93 3 3
  94 1 1
  99 1 1
  100 1 1
  101 14 14
  102 32 32
  103 15 15
  104 3 3
  105 6 6
  106 1 1
  107 1 1
  113 1 1
  114 1 1
  115 10 10
  116 3 3
  117 9 9
  118 2 2
  119 5 5
  120 1 1
  127 2 2
  128 18 18
  129 40 40
  130 29 29
  131 10 10
  132 4 4
  133 5 5
  134 3 3
  135 1 1
  140 3 3
  141 2 2
  142 3 3
  143 7 7
  144 6 6
  145 28 28
  146 6 6
  147 27 27
  148 4 4
  149 2 2
  152 3 3
  154 2 2
  155 1 1
  156 11 11
  157 3 3
  158 2 2
  159 3 3
  160 10 10
  161 2 2
  162 1 1
  168 1 1
  169 3 3
  170 12 12
  171 3 3
  172 12 12
  173 2 2
  174 2 2
  182 2 2
  184 6 6
  185 3 3
  186 32 32
  187 14 14
  188 6 6
  189 1 1
  198 2 2
  199 2 2
  200 30 30
  201 10 10
  202 568 568
  203 110 110
  204 30 30
  205 3 3
  214 1 1
  216 1 1
  229 1 1
  230 2 2
  231 2 2
  232 1 1
  248 1 1
  260 2 2
  275 1 1
  276 12 12
  277 4 4
  278 1 1
  304 14 14
  305 4 4
  306 1 1
  318 2 2
  319 56 56
  320 16 16
  321 6 6
  322 1 1
//