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MassBank Record: BML00716

Melatonin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00716
RECORD_TITLE: Melatonin; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 130
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-9e30dcf47c9eca14650e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  103.0513 69 42
  103.0571 36 22
  104.0488 48 29
  104.0603 41 25
  105.0554 109 66
  115.0543 326 197
  117.069 108 65
  127.0518 25 15
  130.0642 1652 999
  130.0951 46 28
  130.1012 35 21
  130.1138 25 15
  130.1679 24 15
  131.0722 1250 756
  131.1094 28 17
  131.152 21 13
  132.0566 52 31
  142.0642 81 49
  143.073 519 314
  144.0805 35 21
  158.0583 128 77
  159.0659 620 375
  159.0974 26 16
  174.0868 69 42
//

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