ACCESSION: MSBNK-Eawag-EQ01102309
RECORD_TITLE: Melatonin; LC-ESI-QFT; MS2; CE: 80%; 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 80 % (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$SPLASH: splash10-0ugi-5900000000-44be42170a7bd0b3c7e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.08
  65.0386 C5H5+ 1 65.0386 0.56
  77.0386 C6H5+ 1 77.0386 -0.32
  78.0464 C6H6+ 1 78.0464 0.2
  79.0416 C5H5N+ 1 79.0417 -0.91
  89.0385 C7H5+ 1 89.0386 -0.48
  90.0465 C7H6+ 1 90.0464 1.58
  95.0491 C6H7O+ 1 95.0491 -0.49
  102.0467 C8H6+ 1 102.0464 2.49
  103.0542 C8H7+ 1 103.0542 -0.19
  104.0495 C7H6N+ 1 104.0495 -0.09
  105.0446 C6H5N2+ 1 105.0447 -0.87
  105.0576 C7H7N+ 1 105.0573 2.88
  115.0542 C9H7+ 1 115.0542 -0.28
  128.0497 C9H6N+ 1 128.0495 1.78
  130.0651 C9H8N+ 1 130.0651 -0.48
  131.0729 C9H9N+ 1 131.073 -0.02
  142.065 C10H8N+ 1 142.0651 -0.8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 2829483 122
  65.0386 2684438.2 116
  77.0386 6287904 271
  78.0464 7726056 334
  79.0416 461193.1 19
  89.0385 7039059.5 304
  90.0465 1629645.6 70
  95.0491 11760993 508
  102.0467 1901544.2 82
  103.0542 18160434 785
  104.0495 5181573.5 224
  105.0446 6860840 296
  105.0576 597798.4 25
  115.0542 6094819 263
  128.0497 1534210 66
  130.0651 23108248 999
  131.0729 813312.1 35
  142.065 659264.9 28
//
