ACCESSION: MSBNK-Keio_Univ-KO001407
RECORD_TITLE: Melatonin; LC-ESI-QQ; MS2; CE:20 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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0090000000-939a1caf5760c0ba189c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.100 1346536.0 7
  59.000 386139.0 2
  95.100 54455.5 1
  97.000 74257.5 1
  127.500 14851.5 1
  128.400 9901.0 1
  144.000 5202975.5 29
  145.000 13896053.5 77
  156.900 173267.5 1
  159.200 49505.0 1
  159.600 54455.5 1
  169.300 49505.0 1
  171.000 1668318.5 9
  174.500 44554.5 1
  185.100 24752.5 1
  186.900 89109.0 1
  189.000 89109.0 1
  213.100 84158.5 1
  216.300 180911072.0 999
  231.300 97519899.5 539
//