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MassBank Record: KO003432

Melatonin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003432
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0190000000-5bae6e63e9b40e60e0a4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.700 9901.0 1
  86.200 54455.5 2
  103.000 212871.5 9
  103.500 24752.5 1
  109.300 19802.0 1
  124.900 34653.5 1
  128.300 19802.0 1
  133.000 69307.0 3
  134.700 19802.0 1
  141.500 19802.0 1
  142.900 19802.0 1
  144.000 29703.0 1
  147.900 29703.0 1
  157.400 39604.0 2
  159.000 19802.0 1
  174.100 4633668.0 186
  183.100 64356.5 3
  186.000 9901.0 1
  191.200 257426.0 10
  197.300 79208.0 3
  197.900 69307.0 3
  201.100 173267.5 7
  204.200 24752.5 1
  215.400 118812.0 5
  216.300 2321784.5 93
  217.200 19802.0 1
  233.200 24925767.5 999
//

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