MassBank Record: KO001410



 Melatonin; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001410
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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 231 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-34b4fb52810a15ea5bd6 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 42.000 846535.5 16 58.300 3841588.0 71 59.000 207921.0 4 79.200 19802.0 1 89.400 9901.0 1 96.700 34653.5 1 104.000 14851.5 1 116.300 569307.5 10 117.200 435644.0 8 118.200 514852.0 9 131.100 153465.5 3 142.100 34653.5 1 143.100 84158.5 2 144.200 54178272.0 999 144.900 599010.5 11 156.800 103960.5 2 158.400 49505.0 1 173.100 34653.5 1 //