ACCESSION: MSBNK-BGC_Munich-RP016603
RECORD_TITLE: Indolacetic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 166

CH$NAME: Indolacetic acid
CH$NAME: indole-3-acetic acid
CH$NAME: 2-(1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.0633
CH$SMILES: OC(=O)CC1=CNC2=C1C=CC=C2
CH$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: PUBCHEM CID:802
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 780
CH$LINK: COMPTOX DTXSID5020738

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.517 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 176.0698
MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0udi-1900000000-94828a9499ebee5dc9ae
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0162 100 4
  65.0388 168 7
  66.0466 58 2
  68.0247 62 2
  74.0144 44 2
  76.0161 40 1
  80.0131 48 2
  80.0502 108 5
  81.0323 98 4
  89.0379 472 22
  91.0415 40 1
  91.055 86 4
  93.0316 56 2
  95.0489 5446 255
  96.0522 176 8
  102.0471 754 35
  103.0538 21294 999
  104.0489 968 45
  104.0571 1042 48
  105.0443 2120 99
  109.0491 60 2
  116.049 50 2
  128.0498 188 8
  129.0526 82 3
  130.0646 9780 458
  131.0682 1080 50
  146.0352 44 2
  146.061 234 10
//