ACCESSION: MSBNK-Antwerp_Univ-METOX_P102701_FB57
RECORD_TITLE: N-ACETYLTRYPTOPHAN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1027

CH$NAME: N-ACETYLTRYPTOPHAN
CH$NAME: N-Acetyl-L-tryptophan
CH$NAME: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₃H₁₄N₂O₃
CH$EXACT_MASS: 246.1004
CH$SMILES: CC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O
CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
CH$LINK: CAS 1218-34-4
CH$LINK: CHEBI 74640
CH$LINK: PUBCHEM CID:700653
CH$LINK: INCHIKEY DZTHIGRZJZPRDV-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 610602

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-989
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 247.1078
MS$FOCUSED_ION: PRECURSOR_M/Z 247.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 447934
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$SPLASH: splash10-014l-1900000000-0f82aacf5045f7d65607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0377 C3H5+ 1 41.0386 -20.89
  46.0276 CH4NO+ 1 46.0287 -24.85
  51.0236 C4H3+ 1 51.0229 13.87
  55.0552 C4H7+ 1 55.0542 17.32
  59.0479 C3H7O+ 1 59.0491 -20.85
  63.0243 C5H3+ 1 63.0229 21.04
  65.0397 C5H5+ 1 65.0386 16.7
  72.081 C4H10N+ 1 72.0808 2.49
  73.0276 C3H5O2+ 1 73.0284 -10.93
  74.0247 C2H4NO2+ 1 74.0237 14.69
  79.052 CH7N2O2+ 1 79.0502 23.04
  81.046 C4H5N2+ 1 81.0447 16.23
  84.0763 C2H12O3+ 1 84.0781 -20.96
  85.0653 C5H9O+ 1 85.0648 5.6
  89.038 C7H5+ 1 89.0386 -6.85
  90.0482 C7H6+ 1 90.0464 20.29
  91.0564 C7H7+ 1 91.0542 23.47
  92.0701 C3H10NO2+ 1 92.0706 -5.09
  93.0095 C4HN2O+ 1 93.0083 12.45
  102.0472 C8H6+ 1 102.0464 7.94
  103.0559 C8H7+ 1 103.0542 16.36
  105.0675 C3H9N2O2+ 2 105.0659 15.21
  106.0645 C7H8N+ 2 106.0651 -5.57
  107.0871 C8H11+ 1 107.0855 14.28
  115.0565 C9H7+ 1 115.0542 19.8
  116.0559 C4H8N2O2+ 1 116.058 -18.21
  118.0673 C8H8N+ 1 118.0651 18.82
  119.0757 C8H9N+ 1 119.073 23.25
  120.011 C6H2NO2+ 1 120.008 24.92
  121.0631 C8H9O+ 2 121.0648 -14.27
  128.0584 C5H8N2O2+ 1 128.058 2.54
  129.0591 C9H7N+ 1 129.0573 14.11
  131.0747 C9H9N+ 1 131.073 13.63
  132.0834 C9H10N+ 1 132.0808 19.76
  133.091 C9H11N+ 1 133.0886 17.82
  137.0411 C11H5+ 1 137.0386 18.25
  139.1241 C8H15N2+ 1 139.123 7.74
  140.0491 C10H6N+ 2 140.0495 -2.43
  142.0681 C10H8N+ 1 142.0651 20.64
  143.0755 C10H9N+ 1 143.073 17.84
  144.0838 C10H10N+ 1 144.0808 21.27
  146.0623 C9H8NO+ 1 146.06 15.59
  156.0796 C11H10N+ 2 156.0808 -7.39
  158.0853 C10H10N2+ 1 158.0838 9.01
  159.0947 C10H11N2+ 1 159.0917 19.14
  168.0673 C11H8N2+ 2 168.0682 -5.47
  170.0636 C11H8NO+ 1 170.06 20.99
  183.0994 C10H15O3+ 1 183.1016 -11.97
  184.0745 C12H10NO+ 1 184.0757 -6.24
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  41.0377 74.8 7
  46.0276 174.6 16
  51.0236 191.1 17
  55.0552 86.3 8
  59.0479 248.9 23
  63.0243 103.2 9
  65.0397 284.2 26
  72.081 65.7 6
  73.0276 88.5 8
  74.0247 135.7 12
  79.052 113.2 10
  81.046 183.6 17
  84.0763 22.1 2
  85.0653 239.7 22
  89.038 515.1 48
  90.0482 246.5 23
  91.0564 2942.5 277
  92.0701 24.2 2
  93.0095 11.2 1
  102.0472 64.7 6
  103.0559 1415.3 133
  105.0675 412.1 38
  106.0645 20.7 1
  107.0871 17 1
  115.0565 8226.7 774
  116.0559 898.9 84
  118.0673 10609.9 999
  119.0757 79 7
  120.011 63.5 5
  121.0631 25.5 2
  128.0584 394.1 37
  129.0591 71.2 6
  131.0747 575.7 54
  132.0834 6457.2 607
  133.091 49 4
  137.0411 19.1 1
  139.1241 34.4 3
  140.0491 409.1 38
  142.0681 4597.4 432
  143.0755 2354.3 221
  144.0838 952.3 89
  146.0623 1647.5 155
  156.0796 82 7
  158.0853 422.9 39
  159.0947 1685.8 158
  168.0673 110.3 10
  170.0636 1158.6 109
  183.0994 200.9 18
  184.0745 97.4 9
//