MassBank Record: MSBNK-Keio_Univ-KO003436
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT