ACCESSION: MSBNK-Eawag-EQ01102307
RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-c23adfe0058e3d0977aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0465 C6H6+ 1 78.0464 0.78
  91.0543 C7H7+ 1 91.0542 0.5
  95.049 C6H7O+ 1 95.0491 -1.29
  103.0542 C8H7+ 1 103.0542 0.1
  104.0496 C7H6N+ 1 104.0495 1.15
  104.0622 C8H8+ 1 104.0621 1.2
  105.0573 C7H7N+ 1 105.0573 0.34
  115.0543 C9H7+ 1 115.0542 0.32
  116.0495 C8H6N+ 1 116.0495 0.6
  117.0573 C8H7N+ 1 117.0573 0.07
  130.0651 C9H8N+ 1 130.0651 -0.25
  131.0729 C9H9N+ 1 131.073 -0.25
  132.0444 C8H6NO+ 1 132.0444 -0.07
  142.0652 C10H8N+ 1 142.0651 0.27
  143.0729 C10H9N+ 1 143.073 -0.68
  158.0599 C10H8NO+ 1 158.06 -0.86
  159.0679 C10H9NO+ 1 159.0679 0.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  78.0465 3294519.8 38
  91.0543 3861125.5 45
  95.049 915286.3 10
  103.0542 4258156.5 49
  104.0496 2637236 30
  104.0622 2658120.8 31
  105.0573 3394914.2 39
  115.0543 10093785 117
  116.0495 1340761.5 15
  117.0573 4072762.5 47
  130.0651 85506792 999
  131.0729 36044720 421
  132.0444 1362020.5 15
  142.0652 3605297.2 42
  143.0729 12841440 150
  158.0599 4620937.5 53
  159.0679 9152734 106
//