MassBank Record: MSBNK-BAFG-CSL23111013356
ACCESSION: MSBNK-BAFG-CSL23111013356
RECORD_TITLE: L-Isoleucine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-052u-9000000000-abd81bf36bd2b66981ed
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
35.9986 1.1 65
37.0078 3.3 195
38.0154 2.2 130
39.0232 16.9 999
41.0272 0.5 29
41.0389 5.6 331
42.0341 4.8 283
43.0182 1.5 88
44.0501 5.2 307
44.9969 1.2 70
45.0339 3.2 189
53.0392 0.8 47
55.0543 0.6 35
56.0499 13.7 809
57.0573 2.2 130
58.0649 1.7 100
68.0244 0.4 23
69.0329 0.6 35
70.0647 0.9 53
//