MassBank Record: MSBNK-Keio_Univ-KO001409
ACCESSION: MSBNK-Keio_Univ-KO001409
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0900000000-ddd29e731a7de56c1808
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
42.200 455446.0 4
58.200 5816837.5 49
59.000 534654.0 4
84.200 153465.5 1
94.900 19802.0 1
96.800 29703.0 1
116.000 79208.0 1
118.000 975248.5 8
130.000 19802.0 1
131.100 237624.0 2
131.900 19802.0 1
142.800 123762.5 1
144.100 119054574.5 999
145.200 7336641.0 62
149.200 24752.5 1
157.000 301980.5 3
158.400 207921.0 2
170.900 39604.0 1
172.900 44554.5 1
174.300 94059.5 1
216.200 935644.5 8
//