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MassBank Record: BML00707

Melatonin; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00707
RECORD_TITLE: Melatonin; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-00di-0900000000-349d5a97e2406d0db910
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103.0575 58 23
  115.0527 69 27
  117.0688 21 8
  130.061 34 13
  130.068 71 28
  131.0717 224 88
  131.0839 24 9
  142.0652 114 45
  143.0709 251 98
  144.0813 95 37
  146.0973 54 21
  147.0708 25 10
  158.0617 34 13
  159.0666 846 332
  159.105 28 11
  174.0897 2546 999
  174.1273 115 45
  174.1484 58 23
  174.167 21 8
  174.2124 38 15
  216.0975 49 19
  216.1043 38 15
//

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