ACCESSION: MSBNK-Keio_Univ-KO009066
RECORD_TITLE: Melatonin; LC-ESI-IT; MS3; m/z: 233/174; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M053
COMMENT: [MS2] KO009065

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$LINK: PUBCHEM 4752
CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022421

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 233/174
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0900000000-bd15d952a2fc6c5cbb23
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.2 0.85 1
  79.0 5.31 2
  88.1 1.31 1
  91.1 16.39 5
  103.0 4.77 1
  107.1 10.85 3
  115.1 52.99 16
  117.1 89.53 27
  118.1 137.45 41
  119.0 28.68 9
  129.0 75.83 23
  130.2 22.53 7
  131.0 115.30 34
  132.1 45.53 14
  133.0 15.07 4
  134.1 11.07 3
  142.1 189.57 56
  143.0 584.05 174
  144.1 242.81 72
  145.0 47.53 14
  146.1 215.27 64
  147.1 124.06 37
  148.1 6.85 2
  154.1 2.15 1
  156.1 7.84 2
  158.0 21.54 6
  159.0 3361.35 999
  160.0 202.98 60
  162.1 31.84 9
  175.1 1092.13 325
  175.9 12.69 4
  187.1 61.91 18
  188.1 1.77 1
  197.1 9.92 3
  202.3 2.54 1
  207.1 6.07 2
  225.1 0.92 1
  226.2 4.08 1
  228.9 16.30 5
//