ACCESSION: MSBNK-Kazusa-KZ000036
RECORD_TITLE: Indoleacetic acid; GC-EI-TOF; MS; 2 TMS; BP:202
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_01523_P000128

CH$NAME: Indole-3-acetic acid
CH$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$LINK: KEGG C00954
CH$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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2243.9
AC$CHROMATOGRAPHY: RETENTION_TIME 1016.44 sec

MS$FOCUSED_ION: BASE_PEAK 202
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0udi-0391000000-7581f14fe5be5b2b2954
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 3 3
  84 5 5
  85 1 1
  87 2 2
  89 5 5
  90 2 2
  91 4 4
  92 3 3
  93 5 5
  99 1 1
  100 2 2
  101 14 14
  102 41 41
  103 17 17
  104 4 4
  105 7 7
  107 1 1
  108 1 1
  113 1 1
  115 11 11
  117 11 11
  118 2 2
  119 6 6
  121 1 1
  127 1 1
  128 18 18
  129 30 30
  130 37 37
  131 14 14
  132 4 4
  133 4 4
  134 1 1
  140 3 3
  141 2 2
  142 2 2
  143 8 8
  144 7 7
  145 35 35
  146 9 9
  147 45 45
  148 6 6
  149 3 3
  152 6 6
  154 1 1
  155 1 1
  156 14 14
  157 4 4
  158 1 1
  159 3 3
  160 12 12
  161 4 4
  162 2 2
  168 1 1
  169 1 1
  170 15 15
  171 4 4
  172 14 14
  173 1 1
  174 3 3
  175 1 1
  183 1 1
  184 6 6
  185 3 3
  186 42 42
  187 20 20
  188 5 5
  189 1 1
  193 1 1
  198 2 2
  199 3 3
  200 51 51
  201 15 15
  202 999 999
  203 160 160
  204 36 36
  216 1 1
  217 1 1
  218 1 1
  229 2 2
  230 3 3
  231 2 2
  244 1 1
  246 1 1
  247 1 1
  249 1 1
  260 2 2
  275 3 3
  276 19 19
  277 10 10
  278 1 1
  303 1 1
  304 28 28
  305 4 4
  306 1 1
  318 7 7
  319 92 92
  320 19 19
  321 4 4
  322 1 1
//