MassBank Record: MSBNK-BAFG-CSL23111018312
ACCESSION: MSBNK-BAFG-CSL23111018312
RECORD_TITLE: Isoxaben; LC-ESI-QTOF; MS2; 130 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$NAME: Isoxaben
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C18H24N2O4
CH$EXACT_MASS: 332.1736
CH$SMILES: CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC
CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
CH$LINK: CAS
82558-50-7
CH$LINK: INCHIKEY
PMHURSZHKKJGBM-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 12.747 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809
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: splash10-0zfr-9100000000-117a8365d1647399b429
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
37.0067 3.3 56
38.002 0.6 10
38.0149 3.7 63
39.023 6.3 108
41.0384 1.6 27
49.0066 3.6 61
50.0149 29.2 501
51.0227 58.2 999
53.002 14.2 243
53.0383 1.1 18
55.0177 35.2 604
59.9979 1.5 25
61.0066 5 85
62.0146 8.8 151
63.0221 34 583
64.0306 7.1 121
65.0385 2.6 44
66.0455 1.3 22
68.9963 2.4 41
73.007 1.5 25
74.0146 10.9 187
75.0221 9.8 168
77.0373 3.6 61
79.017 17.2 295
91.0169 1.2 20
92.025 2.6 44
107.0118 38.4 659
119.0117 1.1 18
//