ACCESSION: PR100014
RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2011.05.06 (Created 2009.09.10)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Serotonin
CH$NAME: 5-HT
CH$NAME: 5-Hydoxytryptamine
CH$NAME: 3-(2-Aminoethyl)-5-hydroxyindole
CH$NAME: Enteramine
CH$COMPOUND_CLASS: Tryptamine
CH$FORMULA: C10H12N2O
CH$EXACT_MASS: 176.09496
CH$SMILES: NCCc(c1)c(c2)c(ccc(O)2)n1
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: CAS 50-67-9
CH$LINK: CHEMSPIDER 5013
CH$LINK: KEGG C00780
CH$LINK: KNAPSACK C00001429
CH$LINK: PUBCHEM CID:5202
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.24
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 177.10276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  160.0758 196.5 485
  176.9541 29.58 73
  177.1014 404.5 999
