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MassBank Record: KO003436

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: 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 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.
  43.700 14851.5 11
  86.100 64356.5 46
  90.100 19802.0 14
  91.400 103960.5 74
  103.300 49505.0 35
  104.000 59406.0 42
  105.100 118812.0 84
  107.000 19802.0 14
  115.100 227723.0 161
  116.300 99010.0 70
  117.000 123762.5 88
  127.900 39604.0 28
  130.200 1410892.5 999
  131.000 1366338.0 967
  131.800 39604.0 28
  141.900 128713.0 91
  143.200 569307.5 403
  146.000 44554.5 32
  146.800 44554.5 32
  155.100 14851.5 11
  158.000 123762.5 88
  159.100 529703.5 375
  173.200 29703.0 21
  174.000 39604.0 28
//

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