ACCESSION: MSBNK-Antwerp_Univ-METOX_P104101_EF88
RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 160.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1439047
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$SPLASH: splash10-03xr-0900000000-98784d97ba9e8ba1dc27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -6.98
  44.0127 CH2NO+ 1 44.0131 -8.72
  54.0344 C3H4N+ 1 54.0338 11.24
  65.0375 C5H5+ 1 65.0386 -16.24
  67.0415 C4H5N+ 1 67.0417 -2.75
  77.0383 C6H5+ 1 77.0386 -4.13
  79.0544 C6H7+ 1 79.0542 2.81
  82.0275 C4H4NO+ 1 82.0287 -14.63
  89.0376 C7H5+ 1 89.0386 -11.18
  90.0446 C7H6+ 1 90.0464 -19.78
  91.0529 C7H7+ 1 91.0542 -15.02
  92.0509 C6H6N+ 1 92.0495 15.88
  93.047 C5H5N2+ 1 93.0447 24.75
  102.0325 C7H4N+ 1 102.0338 -12.99
  104.0477 C7H6N+ 1 104.0495 -17.32
  105.0682 C8H9+ 1 105.0699 -15.67
  107.048 C7H7O+ 1 107.0491 -11
  113.9962 C7NO+ 1 113.9974 -10.83
  114.0477 C9H6+ 1 114.0464 11.73
  115.0519 C9H7+ 1 115.0542 -20.54
  116.0487 C8H6N+ 1 116.0495 -6.37
  117.056 C8H7N+ 1 117.0573 -11.41
  121.0507 C7H7NO+ 1 121.0522 -12.25
  128.0486 C9H6N+ 1 128.0495 -6.76
  130.0621 C9H8N+ 1 130.0651 -22.89
  132.0776 C9H10N+ 1 132.0808 -24.29
  141.0559 C10H7N+ 1 141.0573 -10.05
  142.0623 C10H8N+ 1 142.0651 -19.82
  143.0694 C10H9N+ 1 143.073 -24.56
  144.0466 C9H6NO+ 1 144.0444 15.01
  145.0522 C9H7NO+ 1 145.0522 -0.23
  148.0725 C9H10NO+ 1 148.0757 -21.44
  156.0406 C10H6NO+ 1 156.0444 -24.2
  158.0599 C10H8NO+ 1 158.06 -0.71
  159.0644 C10H9NO+ 1 159.0679 -21.89
  160.0727 C10H10NO+ 1 160.0757 -18.38
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.0383 78.9 1
  44.0127 380.6 5
  54.0344 123.6 1
  65.0375 566.6 8
  67.0415 2402.3 36
  77.0383 3397.9 51
  79.0544 2259.9 34
  82.0275 174.2 2
  89.0376 968.9 14
  90.0446 349 5
  91.0529 1980.3 29
  92.0509 135.8 2
  93.047 235.2 3
  102.0325 191.2 2
  104.0477 845 12
  105.0682 8204.1 124
  107.048 589.1 8
  113.9962 156.8 2
  114.0477 172 2
  115.0519 29653.3 448
  116.0487 2277.8 34
  117.056 16064.7 243
  121.0507 75.6 1
  128.0486 72.4 1
  130.0621 3030.7 45
  132.0776 16882.5 255
  141.0559 883.6 13
  142.0623 7195.2 108
  143.0694 5521.1 83
  144.0466 1148.3 17
  145.0522 398.5 6
  148.0725 97 1
  156.0406 122.7 1
  158.0599 619 9
  159.0644 8923.3 135
  160.0727 66025.3 999
//