ACCESSION: MSBNK-HBM4EU-HB003421
RECORD_TITLE: Tryptophol; LC-ESI-ITFT; MS2; CE: 20%; 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 122

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 11.432 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$FOCUSED_ION: BASE_PEAK 160.0767
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 742142.7109375
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$SPLASH: splash10-03di-0900000000-149627338fae44a08b52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0661 C9H8N- 1 130.0662 -0.87
  160.0766 C10H10NO- 1 160.0768 -1.13
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  130.0661 4028.6 10
  160.0766 377038.7 999
//