ACCESSION: MSBNK-Washington_State_Univ-BML00698
RECORD_TITLE: Melatonin; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.682

CH$NAME: Melatonin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₆N₂O₂
CH$EXACT_MASS: 232.121178
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: CHEMSPIDER 873
CH$LINK: PUBCHEM CID:896
CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1022421

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.018
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 174
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-6817d8039761a9058337
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  117.0686 23 6
  130.0662 42 11
  131.0725 40 10
  143.0719 82 21
  148.0715 26 7
  158.058 27 7
  159.066 152 40
  159.0862 25 7
  162.0902 22 6
  173.0783 52 14
  174.0892 3832 999
  174.1258 34 9
  174.1358 34 9
  174.1547 102 27
  174.1748 31 8
  174.2106 72 19
  174.2968 21 5
  174.412 21 5
  198.0916 28 7
  216.1011 169 44
  233.1226 39 10
//