MassBank Record: MSBNK-BAFG-CSL23111013357
ACCESSION: MSBNK-BAFG-CSL23111013357
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: splash10-05mx-9000000000-f9bead2fc7006e2b9d29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
35.9992 0.6 18
37.0076 1.9 57
38.0152 1.5 45
39.0235 12.7 382
41.0391 21.1 634
42.0343 5.1 153
43.0185 1.3 39
43.0433 1.2 36
43.0554 0.8 24
44.0501 27.7 833
44.9975 0.5 15
45.0339 5.2 156
53.0388 0.5 15
55.0548 3.1 93
56.0501 21.9 658
57.0334 0.5 15
57.058 17 511
58.0421 0.7 21
58.0656 4.6 138
59.0496 1 30
67.0545 1.5 45
68.0257 0.4 12
69.034 1.1 33
69.0706 31.5 947
70.0651 3 90
71.0736 0.7 21
73.0654 1.5 45
86.0974 33.2 999
87.0439 0.5 15
//