ACCESSION: MSBNK-Keio_Univ-KO003434
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:30 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-158a60fe696120b23b41
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  43.100 69307.0 8
  86.000 252475.5 28
  91.100 59406.0 7
  92.900 19802.0 2
  98.300 34653.5 4
  100.300 9901.0 1
  101.400 14851.5 2
  107.400 14851.5 2
  115.300 44554.5 5
  117.300 138614.0 15
  131.000 306931.0 34
  141.900 163366.5 18
  143.300 707921.5 78
  144.200 163366.5 18
  146.000 49505.0 5
  147.200 54455.5 6
  151.800 19802.0 2
  157.900 34653.5 4
  159.100 1861388.0 204
  159.900 24752.5 3
  162.100 103960.5 11
  173.700 212871.5 23
  174.200 9099019.0 999
  197.900 74257.5 8
  216.200 103960.5 11
  233.600 19802.0 2
//