ACCESSION: MSBNK-RIKEN-PR100015
RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
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$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
CH$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$LINK: PUBCHEM CID:5202
CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075330

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 177.10276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03fr-0900000000-9cb056cd56bae76589d0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  160.0746 41.85 999
  176.9500 2.721 65
  176.9854 3.239 77
  177.0211 2.832 68
  177.0652 4.27 102
  177.0965 26.79 640
//