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MassBank Record: KO003433

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: KO003433
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: KEGG C01598
CH$LINK: NIKKAJI J5.258B
CH$LINK: PUBCHEM SID:4752
CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022421

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

MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-529bf6d5c2091993f865
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  85.800 113861.5 7
  86.400 29703.0 2
  87.600 9901.0 1
  96.900 19802.0 1
  103.200 123762.5 7
  109.600 39604.0 2
  116.100 54455.5 3
  118.100 24752.5 1
  124.700 24752.5 1
  127.200 34653.5 2
  128.200 89109.0 5
  128.900 19802.0 1
  131.800 9901.0 1
  143.300 84158.5 5
  147.800 19802.0 1
  156.600 19802.0 1
  159.100 178218.0 11
  159.900 14851.5 1
  162.000 54455.5 3
  174.200 16539620.5 999
  191.200 113861.5 7
  198.000 84158.5 5
  215.000 94059.5 6
  216.300 1336635.0 81
  233.000 400990.5 24
//

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