ACCESSION: MSBNK-HBM4EU-HB004031
RECORD_TITLE: Tryptophol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1220

CH$NAME: Tryptophol
CH$NAME: 2-(1H-indol-3-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁NO
CH$EXACT_MASS: 161.0841
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CCO
CH$IUPAC: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
CH$LINK: CAS 526-55-6
CH$LINK: CHEBI 17890
CH$LINK: KEGG C00955
CH$LINK: PUBCHEM CID:10685
CH$LINK: INCHIKEY MBBOMCVGYCRMEA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10235
CH$LINK: COMPTOX DTXSID2060173

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 162.0911
MS$FOCUSED_ION: PRECURSOR_M/Z 162.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12136566.42358
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-0006-0900000000-125f4658648d9ecff4c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0697 C9H9+ 1 117.0699 -1.36
  143.0729 C10H9N+ 1 143.073 -0.24
  144.0805 C10H10N+ 1 144.0808 -1.99
  162.091 C10H12NO+ 1 162.0913 -1.97
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  117.0697 53305.8 10
  143.0729 34595.1 6
  144.0805 5151112.5 999
  162.091 685999.7 133
//