ACCESSION: MSBNK-Eawag-EQ01102308
RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 70%; 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 70 % (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$SPLASH: splash10-001i-1900000000-16b7199c274cddf239c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.57
  65.0387 C5H5+ 1 65.0386 2.56
  77.0385 C6H5+ 1 77.0386 -0.72
  78.0464 C6H6+ 1 78.0464 0
  89.0385 C7H5+ 1 89.0386 -0.91
  90.0464 C7H6+ 1 90.0464 -0.36
  91.0544 C7H7+ 1 91.0542 2.43
  95.0492 C6H7O+ 1 95.0491 1.12
  102.0465 C8H6+ 1 102.0464 0.62
  103.0542 C8H7+ 1 103.0542 -0.49
  104.0494 C7H6N+ 1 104.0495 -1.05
  104.0622 C8H8+ 1 104.0621 1.35
  105.0447 C6H5N2+ 1 105.0447 -0.07
  105.0573 C7H7N+ 1 105.0573 -0.31
  115.0542 C9H7+ 1 115.0542 -0.02
  116.0497 C8H6N+ 1 116.0495 1.52
  117.0574 C8H7N+ 1 117.0573 0.92
  130.0651 C9H8N+ 1 130.0651 -0.37
  131.0491 C9H7O+ 1 131.0491 -0.09
  131.073 C9H9N+ 1 131.073 0.45
  143.0726 C10H9N+ 1 143.073 -2.28
  146.0598 C9H8NO+ 1 146.06 -1.44
  158.0596 C10H8NO+ 1 158.06 -3.08
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0385 1022401.1 15
  65.0387 1893933.4 29
  77.0385 1949809.8 30
  78.0464 7574178 117
  89.0385 4121006 63
  90.0464 2362948.8 36
  91.0544 2321777 35
  95.0492 5152045 79
  102.0465 782354.2 12
  103.0542 16118575 249
  104.0494 6267161.5 96
  104.0622 1605164.2 24
  105.0447 2710968.5 41
  105.0573 1874197.9 28
  115.0542 9209789 142
  116.0497 1376212.6 21
  117.0574 3058132.5 47
  130.0651 64657800 999
  131.0491 1072307.5 16
  131.073 6309455 97
  143.0726 2222378.5 34
  146.0598 863239.4 13
  158.0596 823096.4 12
//
