MassBank Record: MSBNK-Keio_Univ-KO003433
ACCESSION: MSBNK-Keio_Univ-KO003433
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-529bf6d5c2091993f865
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
85.800 113861.5 7
86.400 29703.0 2
87.600 9901.0 1
96.900 19802.0 1
103.200 123762.5 7
109.600 39604.0 2
116.100 54455.5 3
118.100 24752.5 1
124.700 24752.5 1
127.200 34653.5 2
128.200 89109.0 5
128.900 19802.0 1
131.800 9901.0 1
143.300 84158.5 5
147.800 19802.0 1
156.600 19802.0 1
159.100 178218.0 11
159.900 14851.5 1
162.000 54455.5 3
174.200 16539620.5 999
191.200 113861.5 7
198.000 84158.5 5
215.000 94059.5 6
216.300 1336635.0 81
233.000 400990.5 24
//