ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_F638
RECORD_TITLE: Melatonine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.09
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1005

CH$NAME: Melatonine
CH$NAME: Melatonin
CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₃H₁₆N₂O₂
CH$EXACT_MASS: 232.1212
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 CID:896
CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 872
CH$LINK: COMPTOX DTXSID1022421

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 375.1985
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5159758
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-00di-0900000000-3082e9f5a8430e32a62e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0171 C2H3O+ 1 43.0178 -17.67
  77.039 C6H5+ 1 77.0386 5.03
  86.0593 C4H8NO+ 1 86.06 -8.82
  91.0533 C7H7+ 1 91.0542 -10.42
  105.0553 C7H7N+ 1 105.0573 -19.36
  115.0518 C4H7N2O2+ 2 115.0502 13.85
  117.0679 C9H9+ 2 117.0699 -17.03
  130.0632 C9H8N+ 1 130.0651 -14.78
  131.0704 C9H9N+ 1 131.073 -19.14
  142.0635 C10H8N+ 1 142.0651 -11.21
  143.0708 C10H9N+ 1 143.073 -14.98
  144.0781 C10H10N+ 1 144.0808 -18.69
  146.0929 C10H12N+ 1 146.0964 -24.06
  148.0728 C9H10NO+ 1 148.0757 -19.43
  158.058 C10H8NO+ 1 158.06 -13.13
  159.0655 C10H9NO+ 1 159.0679 -14.86
  162.0885 C10H12NO+ 1 162.0913 -17.45
  174.0891 C11H12NO+ 1 174.0913 -13.02
  188.1051 C12H14NO+ 1 188.107 -10.28
  191.1158 C11H15N2O+ 1 191.1179 -10.75
  198.0877 C13H12NO+ 1 198.0913 -18.16
  204.0979 C12H14NO2+ 1 204.1019 -19.68
  216.0991 C13H14NO2+ 1 216.1019 -13.13
  233.1257 C13H17N2O2+ 1 233.1285 -11.89
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  43.0171 778.5 1
  77.039 1056.9 2
  86.0593 2679.8 5
  91.0533 636.9 1
  105.0553 580.1 1
  115.0518 2465 4
  117.0679 2142 4
  130.0632 7635 15
  131.0704 12158.6 24
  142.0635 3986.3 7
  143.0708 14779.1 29
  144.0781 4687.3 9
  146.0929 899.5 1
  148.0728 1070.4 2
  158.058 1222.2 2
  159.0655 44226.9 88
  162.0885 1777.2 3
  174.0891 501422.8 999
  188.1051 995.5 1
  191.1158 1694 3
  198.0877 1904.5 3
  204.0979 732.9 1
  216.0991 23599.8 47
  233.1257 24998.7 49
//