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
//