ACCESSION: MSBNK-Eawag-EQ01102306
RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11023
CH$NAME: Melatonin
CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H16N2O2
CH$EXACT_MASS: 232.1211778
CH$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$LINK: CHEMSPIDER 872
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-259
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.312 min
MS$FOCUSED_ION: BASE_PEAK 233.128
MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-053r-0900000000-92cba94d4b08eb7169d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.09
  104.062 C8H8+ 1 104.0621 -0.78
  105.0573 C7H7N+ 1 105.0573 -0.31
  115.0542 C9H7+ 1 115.0542 -0.15
  117.0698 C9H9+ 1 117.0699 -0.35
  118.0647 C8H8N+ 1 118.0651 -3.36
  130.0651 C9H8N+ 1 130.0651 -0.37
  131.0729 C9H9N+ 1 131.073 -0.48
  132.0446 C8H6NO+ 1 132.0444 1.31
  142.0648 C10H8N+ 1 142.0651 -2.63
  143.0729 C10H9N+ 1 143.073 -0.68
  144.0808 C10H10N+ 1 144.0808 0.49
  147.081 C10H11O+ 1 147.0804 3.64
  158.0602 C10H8NO+ 1 158.06 0.98
  159.0678 C10H9NO+ 1 159.0679 -0.45
  160.0754 C10H10NO+ 1 160.0757 -1.77
  173.0832 C11H11NO+ 1 173.0835 -1.77
  174.0913 C11H12NO+ 1 174.0913 -0.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054 2431037.5 48
  104.062 814995.2 16
  105.0573 1316351.5 26
  115.0542 5911428.5 118
  117.0698 2723499.2 54
  118.0647 785916.8 15
  130.0651 20775978 415
  131.0729 46290976 926
  132.0446 773528 15
  142.0648 2342871.2 46
  143.0729 26593540 532
  144.0808 2591778.5 51
  147.081 889897.3 17
  158.0602 3180716.5 63
  159.0678 49909824 999
  160.0754 647085.7 12
  173.0832 1482425.9 29
  174.0913 12232176 244
//
