ACCESSION: MSBNK-Antwerp_Univ-METOX_P104102_F638
RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.13
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1041

CH$NAME: SEROTONIN
CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₂N₂O
CH$EXACT_MASS: 176.09496
CH$SMILES: NCCC1=CNC2=CC=C(O)C=C12
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: CAS 50-67-9
CH$LINK: CHEBI 28790
CH$LINK: KEGG C00780
CH$LINK: PUBCHEM CID:5202
CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5013
CH$LINK: COMPTOX DTXSID8075330

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 160.0759
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2085393
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 3.4.0

PK$SPLASH: splash10-03di-0900000000-055c58e7b9745d0d304c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0381 C5H5+ 1 65.0386 -7.89
  67.0415 C4H5N+ 1 67.0417 -2.79
  77.0378 C6H5+ 1 77.0386 -10.24
  79.0528 C6H7+ 1 79.0542 -18.02
  89.0387 C7H5+ 1 89.0386 1.16
  103.0517 C8H7+ 1 103.0542 -24.81
  104.0476 C7H6N+ 1 104.0495 -18.17
  105.0679 C8H9+ 1 105.0699 -18.45
  115.0527 C9H7+ 1 115.0542 -13.22
  117.0564 C8H7N+ 1 117.0573 -7.69
  120.0471 C7H6NO+ 1 120.0444 22.59
  130.0627 C9H8N+ 1 130.0651 -19.01
  131.0621 C8H7N2+ 1 131.0604 13.03
  132.0786 C9H10N+ 1 132.0808 -16.25
  133.0615 C9H9O+ 1 133.0648 -24.67
  141.0564 C10H7N+ 1 141.0573 -6.06
  142.0631 C10H8N+ 1 142.0651 -14.13
  143.0701 C10H9N+ 1 143.073 -19.7
  144.0474 C9H6NO+ 1 144.0444 20.98
  145.0487 C9H7NO+ 1 145.0522 -24.48
  148.0725 C9H10NO+ 1 148.0757 -21.73
  159.0656 C10H9NO+ 1 159.0679 -14.53
  160.074 C10H10NO+ 1 160.0757 -10.54
  177.1034 C10H13N2O+ 1 177.1022 6.43
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0381 287.7 1
  67.0415 1277.2 6
  77.0378 838.1 4
  79.0528 702.6 3
  89.0387 481.4 2
  103.0517 601.7 3
  104.0476 280 1
  105.0679 3165.3 16
  115.0527 15859.6 81
  117.0564 9650.1 49
  120.0471 295.2 1
  130.0627 2034.6 10
  131.0621 1659.4 8
  132.0786 17369.7 88
  133.0615 4481.6 22
  141.0564 213.6 1
  142.0631 6030.6 30
  143.0701 3824.2 19
  144.0474 448.3 2
  145.0487 570 2
  148.0725 859.5 4
  159.0656 4456 22
  160.074 195569.3 999
  177.1034 821.2 4
//