ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_F638
RECORD_TITLE: TRYPTOPHAN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.10
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 1034

CH$NAME: TRYPTOPHAN
CH$NAME: D-Tryptophan
CH$NAME: (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₂N₂O₂
CH$EXACT_MASS: 204.0899
CH$SMILES: N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O
CH$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-/m1/s1
CH$LINK: CAS 73-22-3
CH$LINK: CHEBI 57719
CH$LINK: KEGG C00525
CH$LINK: PUBCHEM CID:9060
CH$LINK: INCHIKEY QIVBCDIJIAJPQS-SECBINFHSA-N
CH$LINK: CHEMSPIDER 8707
CH$LINK: COMPTOX DTXSID0046989

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$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 916907
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$SPLASH: splash10-000j-0900000000-8845902711e44f07d9e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0201 H3N2O2+ 1 63.0189 19.27
  65.0371 C5H5+ 1 65.0386 -22.55
  74.023 C2H4NO2+ 1 74.0237 -9.36
  77.0363 CH5N2O2+ 1 77.0346 22.62
  78.0405 CH6N2O2+ 1 78.0424 -24.03
  89.0373 C7H5+ 1 89.0386 -14.89
  90.0475 C7H6+ 1 90.0464 12.55
  91.0532 C7H7+ 1 91.0542 -11.52
  103.0538 C8H7+ 1 103.0542 -4.22
  115.0535 C9H7+ 1 115.0542 -6.25
  116.0623 C9H8+ 1 116.0621 1.96
  117.064 C4H9N2O2+ 1 117.0659 -16.01
  118.0642 C8H8N+ 1 118.0651 -7.43
  127.0525 C10H7+ 2 127.0542 -13.86
  128.0506 C9H6N+ 1 128.0495 8.82
  130.0658 C9H8N+ 1 130.0651 5.43
  132.0802 C9H10N+ 1 132.0808 -4.55
  142.0639 C10H8N+ 1 142.0651 -8.64
  143.0721 C10H9N+ 1 143.073 -5.84
  144.0803 C10H10N+ 1 144.0808 -3.58
  146.0589 C9H8NO+ 1 146.06 -7.64
  159.0901 C10H11N2+ 1 159.0917 -9.79
  160.073 C10H10NO+ 1 160.0757 -16.58
  170.0609 C11H8NO+ 1 170.06 5.06
  188.0697 C11H10NO2+ 1 188.0706 -5.07
  205.0935 C11H13N2O2+ 1 205.0972 -17.73
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.0201 120.4 2
  65.0371 69.3 1
  74.023 428.9 9
  77.0363 129.1 2
  78.0405 49.5 1
  89.0373 226.6 4
  90.0475 109.4 2
  91.0532 861.9 18
  103.0538 69.2 1
  115.0535 812.3 17
  116.0623 132.4 2
  117.064 1252.9 26
  118.0642 11405.3 245
  127.0525 291.7 6
  128.0506 76.5 1
  130.0658 904.1 19
  132.0802 3577 76
  142.0639 1434.9 30
  143.0721 1862.5 40
  144.0803 7966 171
  146.0589 39731.4 855
  159.0901 4206.2 90
  160.073 437.2 9
  170.0609 3277.8 70
  188.0697 46411.5 999
  205.0935 1429.1 30
//