MassBank Record: MSBNK-Keio_Univ-KO003435
ACCESSION: MSBNK-Keio_Univ-KO003435
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a5c-0900000000-5e86b2de659ce47762c0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
43.200 89109.0 33
57.300 44554.5 17
67.000 14851.5 6
70.600 29703.0 11
86.200 153465.5 57
91.000 143564.5 53
103.300 29703.0 11
107.100 29703.0 11
108.100 34653.5 13
115.100 252475.5 94
117.100 247525.0 92
120.900 24752.5 9
127.100 79208.0 29
128.100 39604.0 15
129.200 64356.5 24
130.200 361386.5 135
131.000 1455447.0 542
131.900 54455.5 20
132.900 24752.5 9
141.100 14851.5 6
142.100 247525.0 92
143.100 1376239.0 512
144.100 242574.5 90
146.100 24752.5 9
147.000 173267.5 65
158.000 178218.0 66
159.200 2683171.0 999
173.700 138614.0 52
174.100 1262377.5 470
187.300 29703.0 11
//