ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_FB57
RECORD_TITLE: L-Histidine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.08
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 1008

CH$NAME: L-Histidine standard
CH$NAME: Histidine
CH$NAME: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.0695
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 71-00-1
CH$LINK: CHEBI 57595
CH$LINK: KEGG D00032
CH$LINK: PUBCHEM CID:6274
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: CHEMSPIDER 6038
CH$LINK: COMPTOX DTXSID9023126

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988
AC$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$FOCUSED_ION: BASE_PEAK 156.0766
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 647704
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$SPLASH: splash10-053r-9000000000-ae41e6969a8c941bc9a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0427 C2H5N+ 1 43.0417 24.65
  56.0508 C3H6N+ 1 56.0495 24.39
  58.0299 C2H4NO+ 1 58.0287 20.29
  66.035 C4H4N+ 1 66.0338 17.1
  67.0413 C4H5N+ 1 67.0417 -4.68
  68.0491 C4H6N+ 1 68.0495 -4.95
  69.0451 C3H5N2+ 1 69.0447 5.98
  81.0459 C4H5N2+ 1 81.0447 14.94
  82.0535 C4H6N2+ 1 82.0525 11.28
  83.0615 C4H7N2+ 1 83.0604 13.58
  85.0617 C3H7N3+ 1 85.0634 -20.1
  92.0382 C5H4N2+ 1 92.0369 13.9
  93.0457 C5H5N2+ 1 93.0447 11.01
  94.0503 C5H6N2+ 1 94.0525 -24.33
  95.0589 C5H7N2+ 1 95.0604 -15.62
  110.0722 C5H8N3+ 1 110.0713 8.3
  111.0549 C5H7N2O+ 1 111.0553 -3.39
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0427 902.1 40
  56.0508 22011 999
  58.0299 96.1 4
  66.035 5858.3 265
  67.0413 676 30
  68.0491 715.8 32
  69.0451 952.6 43
  81.0459 14474.7 656
  82.0535 10467.6 475
  83.0615 10493 476
  85.0617 32 1
  92.0382 67.9 3
  93.0457 6609.3 299
  94.0503 61 2
  95.0589 316.8 14
  110.0722 877.8 39
  111.0549 121.7 5
//