ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_F638
RECORD_TITLE: L-Isoleucine standard; 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 1003

CH$NAME: L-Isoleucine standard
CH$NAME: l-Isoleucine
CH$NAME: (2S,3S)-2-amino-3-methylpentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS 73-32-5
CH$LINK: CHEBI 17191
CH$LINK: KEGG D00065
CH$LINK: LIPIDMAPS LMFA01100047
CH$LINK: PUBCHEM CID:6306
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: CHEMSPIDER 6067
CH$LINK: COMPTOX DTXSID1047441

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 132.1018
MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 785847
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$SPLASH: splash10-000i-9000000000-31a67cd271c72cd014ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0391 C3H5+ 1 41.0386 13.55
  44.0503 C2H6N+ 1 44.0495 17.73
  57.0575 C3H7N+ 1 57.0573 2.88
  58.0658 C3H8N+ 1 58.0651 12.2
  67.0532 C5H7+ 1 67.0542 -15.8
  69.0702 C5H9+ 1 69.0699 4.53
  73.0665 C4H9O+ 1 73.0648 23.76
  86.0965 C5H12N+ 1 86.0964 0.81
  88.0748 C4H10NO+ 1 88.0757 -9.68
  132.1009 C6H14NO2+ 1 132.1019 -7.72
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0391 5406 72
  44.0503 10153.2 136
  57.0575 902.9 12
  58.0658 659.7 8
  67.0532 86.4 1
  69.0702 16117.6 217
  73.0665 299.6 4
  86.0965 74040.4 999
  88.0748 124.1 1
  132.1009 2992.7 40
//