ACCESSION: MSBNK-BAFG-CSL23111013365
RECORD_TITLE: L-Isoleucine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: L-Isoleucine
CH$COMPOUND_CLASS: Food_additive; Personal_care_product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.0946
CH$SMILES: CCC(C(C(O)=O)N)C
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
CH$LINK: CAS 73-32-5
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.357 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-052f-9000000000-894b145fc5e007540b51
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  36.0014 0.6 12
  37.0073 2 43
  38.0155 1.9 40
  39.0234 16.6 358
  41.0393 29.7 640
  42.0345 4.9 105
  43.0183 0.8 17
  43.0425 0.5 10
  43.0551 1.1 23
  44.0502 46.3 999
  45.0341 6.5 140
  53.0392 0.6 12
  55.0194 0.5 10
  55.0548 4.3 92
  56.0502 24.9 537
  57.0579 25.1 541
  58.0656 5.5 118
  59.0501 1.2 25
  67.0543 1.9 40
  69.035 1.4 30
  69.0703 34.2 737
  70.0657 3.1 66
  71.0731 1.4 30
  73.0653 1.6 34
  86.0971 22.6 487
  87.0449 0.5 10
//