ACCESSION: MSBNK-Athens_Univ-AU279504
RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.878 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$FOCUSED_ION: BASE_PEAK 192.0638
MS$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$SPLASH: splash10-00kb-0900000000-a686ac0bcc84cd5f8609
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0553 C5H9O3+ 2 117.0546 6.14
  118.064 C8H8N+ 2 118.0651 -9.47
  119.0477 C8H7O+ 1 119.0491 -12.14
  128.0486 C9H6N+ 2 128.0495 -7.21
  133.0494 C8H7NO+ 1 133.0522 -21.23
  146.0587 C9H8NO+ 1 146.06 -9.22
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  117.0553 1112 366
  118.064 812 267
  119.0477 596 196
  128.0486 428 141
  133.0494 452 149
  146.0587 3028 999
//