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MassBank Record: KO001409

Melatonin; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO001409
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-0006-0900000000-ddd29e731a7de56c1808
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  42.200 455446.0 4
  58.200 5816837.5 49
  59.000 534654.0 4
  84.200 153465.5 1
  94.900 19802.0 1
  96.800 29703.0 1
  116.000 79208.0 1
  118.000 975248.5 8
  130.000 19802.0 1
  131.100 237624.0 2
  131.900 19802.0 1
  142.800 123762.5 1
  144.100 119054574.5 999
  145.200 7336641.0 62
  149.200 24752.5 1
  157.000 301980.5 3
  158.400 207921.0 2
  170.900 39604.0 1
  172.900 44554.5 1
  174.300 94059.5 1
  216.200 935644.5 8
//

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