ACCESSION: MSBNK-Eawag-EQ01102305
RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0ab9-0900000000-6419a95d44cca0208706
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -3.01
  115.054 C9H7+ 1 115.0542 -1.67
  117.0697 C9H9+ 1 117.0699 -1.85
  118.065 C8H8N+ 1 118.0651 -0.71
  130.0651 C9H8N+ 1 130.0651 -0.25
  131.0728 C9H9N+ 1 131.073 -0.83
  132.0572 C9H8O+ 1 132.057 1.76
  142.0651 C10H8N+ 1 142.0651 0.06
  143.0728 C10H9N+ 1 143.073 -1
  144.0806 C10H10N+ 1 144.0808 -0.99
  147.0803 C10H11O+ 1 147.0804 -0.92
  158.0597 C10H8NO+ 1 158.06 -2.02
  159.0677 C10H9NO+ 1 159.0679 -0.74
  160.0756 C10H10NO+ 1 160.0757 -0.82
  173.0829 C11H11NO+ 1 173.0835 -3.71
  174.0912 C11H12NO+ 1 174.0913 -0.53
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.054 1854499 24
  115.054 3739078.8 48
  117.0697 3180283 41
  118.065 1084514.2 14
  130.0651 5708619 73
  131.0728 25712214 333
  132.0572 896188.3 11
  142.0651 3378882.8 43
  143.0728 24890106 322
  144.0806 5679142.5 73
  147.0803 2091362 27
  158.0597 2171143 28
  159.0677 77134840 999
  160.0756 1099333.8 14
  173.0829 1846788.2 23
  174.0912 51264020 663
//