MassBank Record: MSBNK-Keio_Univ-KO003432
ACCESSION: MSBNK-Keio_Univ-KO003432
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0190000000-5bae6e63e9b40e60e0a4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
70.700 9901.0 1
86.200 54455.5 2
103.000 212871.5 9
103.500 24752.5 1
109.300 19802.0 1
124.900 34653.5 1
128.300 19802.0 1
133.000 69307.0 3
134.700 19802.0 1
141.500 19802.0 1
142.900 19802.0 1
144.000 29703.0 1
147.900 29703.0 1
157.400 39604.0 2
159.000 19802.0 1
174.100 4633668.0 186
183.100 64356.5 3
186.000 9901.0 1
191.200 257426.0 10
197.300 79208.0 3
197.900 69307.0 3
201.100 173267.5 7
204.200 24752.5 1
215.400 118812.0 5
216.300 2321784.5 93
217.200 19802.0 1
233.200 24925767.5 999
//