ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_F638
RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.04
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 1004

CH$NAME: L-Tryptophan
CH$NAME: Tryptophan
CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 16828
CH$LINK: KEGG C00078
CH$LINK: PUBCHEM CID:6305
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 6066
CH$LINK: COMPTOX DTXSID5021419

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-994
AC$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$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 570237
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$SPLASH: splash10-000j-0900000000-411786abb571373e5e4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.022 C4H3+ 1 51.0229 -17.93
  74.0252 C2H4NO2+ 1 74.0237 20.37
  77.0343 CH5N2O2+ 1 77.0346 -2.75
  89.0386 C7H5+ 1 89.0386 0.7
  91.0531 C7H7+ 1 91.0542 -12.47
  103.0548 C8H7+ 1 103.0542 5.08
  115.0543 C9H7+ 1 115.0542 1.01
  116.0624 C9H8+ 1 116.0621 3.2
  117.0642 C4H9N2O2+ 1 117.0659 -13.71
  118.0656 C8H8N+ 1 118.0651 4.38
  127.0535 C10H7+ 1 127.0542 -6.07
  130.0629 C9H8N+ 1 130.0651 -17.47
  132.0805 C9H10N+ 1 132.0808 -2.12
  142.0641 C10H8N+ 1 142.0651 -7.22
  143.0729 C10H9N+ 1 143.073 -0.33
  144.0814 C10H10N+ 1 144.0808 4.54
  146.0606 C9H8NO+ 1 146.06 3.75
  149.0263 C11H3N+ 1 149.026 1.84
  149.1088 C9H13N2+ 1 149.1073 9.97
  159.0905 C10H11N2+ 1 159.0917 -7.32
  160.0771 C10H10NO+ 1 160.0757 8.82
  170.0583 C11H8NO+ 1 170.06 -10.48
  171.0655 C11H9NO+ 1 171.0679 -13.95
  188.0715 C11H10NO2+ 1 188.0706 4.74
  205.0963 C11H13N2O2+ 1 205.0972 -4.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.022 63.2 2
  74.0252 325.3 10
  77.0343 41 1
  89.0386 127.2 4
  91.0531 601.5 19
  103.0548 32.1 1
  115.0543 814.9 27
  116.0624 155.2 5
  117.0642 621.1 20
  118.0656 8053.4 267
  127.0535 78.1 2
  130.0629 1104.2 36
  132.0805 2169.9 72
  142.0641 991.7 32
  143.0729 785.4 26
  144.0814 4987.2 165
  146.0606 21877.3 726
  149.0263 378.9 12
  149.1088 64 2
  159.0905 2255.4 74
  160.0771 212.4 7
  170.0583 2116.8 70
  171.0655 127.6 4
  188.0715 30068.8 999
  205.0963 993.5 33
//