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MassBank Record: MT000084

Serotonin; LC-ESI-IT; MS2; m/z: 177.1; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000084
RECORD_TITLE: Serotonin; LC-ESI-IT; MS2; m/z: 177.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Serotonin
CH$COMPOUND_CLASS: Natural Product
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$LINK: CAS 153-98-0
CH$LINK: HMDB HMDB00259
CH$LINK: KEGG C00780
CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075330

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 177.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0900000000-a99d60699d7b9ffba28c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  149.1 1.6 16
  160.1 100.0 999
  161.0 0.1 1
  167.7 0.6 6
  168.3 0.5 5
//

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