MassBank Record: KO003436

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Melatonin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO003436
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:50 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: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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

PK$SPLASH: splash10-001i-0900000000-881c0d57239d56c46f2d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.7 14851.5 11.0
  86.1 64356.5 46.0
  90.1 19802.0 14.0
  91.4 103960.0 74.0
  103.3 49505.0 35.0
  104.0 59406.0 42.0
  105.1 118812.0 84.0
  107.0 19802.0 14.0
  115.1 227723.0 161.0
  116.3 99010.0 70.0
  117.0 123762.0 88.0
  127.9 39604.0 28.0
  130.2 1410890.0 999.0
  131.0 1366340.0 967.0
  131.8 39604.0 28.0
  141.9 128713.0 91.0
  143.2 569308.0 403.0
  146.0 44554.5 32.0
  146.8 44554.5 32.0
  155.1 14851.5 11.0
  158.0 123762.0 88.0
  159.1 529704.0 375.0
  173.2 29703.0 21.0
  174.0 39604.0 28.0
//