MassBank Record: KO001407

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Melatonin; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001407
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M053

CH$NAME: Melatonin
CH$NAME: N-Acetyl-5-methoxytryptamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16N2O2
CH$EXACT_MASS: 232.12118
CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
CH$LINK: CAS 73-31-4
CH$LINK: CHEBI 16796
CH$LINK: COMPTOX DTXSID1022421
CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N
CH$LINK: KEGG C01598
CH$LINK: NIKKAJI J5.258B
CH$LINK: PUBCHEM SID:4752

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0090000000-939a1caf5760c0ba189c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.1 1346540.0 7.0
  59.0 386139.0 2.0
  95.1 54455.5 1.0
  97.0 74257.5 1.0
  127.5 14851.5 1.0
  128.4 9901.0 1.0
  144.0 5202980.0 29.0
  145.0 1.38961E7 77.0
  156.9 173268.0 1.0
  159.2 49505.0 1.0
  159.6 54455.5 1.0
  169.3 49505.0 1.0
  171.0 1668320.0 9.0
  174.5 44554.5 1.0
  185.1 24752.5 1.0
  186.9 89109.0 1.0
  189.0 89109.0 1.0
  213.1 84158.5 1.0
  216.3 1.80911008E8 999.0
  231.3 9.7519904E7 539.0
//