ACCESSION: MSBNK-BAFG-CSL23111013359
RECORD_TITLE: L-Isoleucine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4u-9000000000-18283042a61a4f0d592e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  35.9999 0.8 34
  37.0074 2.8 119
  38.0155 2.5 106
  39.0237 16.6 705
  41.039 10.4 442
  42.0344 7 297
  43.0185 2.4 102
  43.0417 0.6 25
  44.0499 12.6 535
  44.9989 0.8 34
  45.0344 4.6 195
  53.0391 0.8 34
  55.0196 0.4 17
  55.0547 1.7 72
  56.0501 23.5 999
  57.0216 0.6 25
  57.0351 0.4 17
  57.0578 6.1 259
  58.0653 2.7 114
  59.0512 0.5 21
  69.0341 0.8 34
  69.0719 0.6 25
  70.0655 2 85
//