ACCESSION: MSBNK-Athens_Univ-AU279503
RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2795

CH$NAME: 5-Hydroxyindole-3-acetic acid
CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO₃
CH$EXACT_MASS: 191.0582431
CH$SMILES: OC(=O)CC1=CNC2=C1C=C(O)C=C2
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: CAS 54-16-0
CH$LINK: CHEBI 27823
CH$LINK: KEGG C05635
CH$LINK: PUBCHEM CID:1826
CH$LINK: INCHIKEY DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1760
CH$LINK: COMPTOX DTXSID50861582

AC$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.892 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 192.064
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-c28145e627d009dff74d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0585 C8H7N+ 1 117.0573 10.66
  118.0651 C8H8N+ 2 118.0651 -0.06
  119.0485 C8H7O+ 1 119.0491 -5.64
  146.059 C9H8NO+ 1 146.06 -7.46
  147.0621 C8[13]CH8NO+ 1 147.0639 -12.24
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  117.0585 576 72
  118.0651 776 98
  119.0485 504 63
  146.059 7888 999
  147.0621 880 111
//