MassBank Record: MSBNK-BAFG-CSL23111018806
ACCESSION: MSBNK-BAFG-CSL23111018806
RECORD_TITLE: Hexazinone; LC-ESI-QTOF; MS2; 140 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$NAME: Hexazinone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C12H20N4O2
CH$EXACT_MASS: 252.1586
CH$SMILES: CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C
CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
CH$LINK: CAS
51235-04-2
CH$LINK: INCHIKEY
CAWXEEYDBZRFPE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 8.427 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659
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: splash10-05n0-9000000000-a838be1afa64ed478cf6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
35.9997 1.1 45
37.007 6.3 262
38.0027 0.9 37
38.0149 7.5 312
39.0227 15.5 645
41.014 0.9 37
41.0379 1.7 70
41.9974 0.9 37
42.0334 8.3 345
44.0122 2.5 104
44.0487 0.9 37
53.0116 1.1 45
53.0373 0.4 16
55.0286 24 999
56.0364 2.4 99
57.0443 0.5 20
60.986 1.2 49
69.0075 1.4 58
69.044 23.5 978
69.9917 3.6 149
70.053 0.5 20
71.0591 1.3 54
//