MassBank Record: MSBNK-BAFG-CSL23111013366
ACCESSION: MSBNK-BAFG-CSL23111013366
RECORD_TITLE: L-Isoleucine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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-ebe653e10af5accd9890
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
35.9993 0.4 12
37.0075 2.7 86
38.0153 2.5 80
39.0233 18.3 587
41.0391 19.4 623
42.0344 7.2 231
43.0181 1.3 41
43.0424 0.9 28
43.0549 0.7 22
44.0501 25.6 822
44.9978 0.8 25
45.0336 6.5 208
53.0385 0.9 28
55.0207 0.4 12
55.0542 3 96
56.0499 31.1 999
57.0212 0.5 16
57.0576 16.2 520
58.0408 0.4 12
58.0657 3.6 115
59.0506 0.8 25
67.0546 0.8 25
68.0256 0.8 25
69.0341 1.6 51
69.0702 4.9 157
70.0653 3.8 122
73.0647 0.5 16
86.0959 2.7 86
//