ACCESSION: MSBNK-Keio_Univ-KO009065
RECORD_TITLE: Melatonin; LC-ESI-IT; MS2; m/z: 233; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-00di-0910000000-d659c749adcab685e8bb
PK$ANNOTATION: m/z struct. num formula mass
  174.1 1 1 C11H12NO 174.09189
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  86.1 18193.42 4
  131.0 1929.91 1
  142.1 317.47 1
  142.9 5998.53 1
  146.2 1082.68 1
  147.1 199.56 1
  148.1 7037.81 2
  159.1 6407.56 2
  162.1 7404.14 2
  171.1 1370.94 1
  173.3 921.06 1
  174.1 4254579.06 999
  175.0 15410.51 4
  176.2 893.24 1
  176.9 243.57 1
  177.7 1542.46 1
  179.1 3993.67 1
  179.9 168.39 1
  181.2 283.32 1
  187.1 434.80 1
  188.1 48444.12 11
  189.1 94.91 1
  191.1 90096.70 21
  192.2 616.79 1
  193.1 393.50 1
  194.4 651.05 1
  195.9 311.66 1
  198.1 15198.37 4
  200.6 190.50 1
  204.1 12772.35 3
  205.1 1625.36 1
  215.1 31443.65 7
  216.1 876772.19 206
  217.0 3303.76 1
  220.6 215.08 1
  228.2 193.18 1
  233.1 28101.71 7
  278.2 1341.56 1
//