MassBank Record: MSBNK-BAFG-CSL23111019199
ACCESSION: MSBNK-BAFG-CSL23111019199
RECORD_TITLE: Topramezone; 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$NAME: Topramezone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.0889
CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
CH$LINK: CAS
210631-68-8
CH$LINK: INCHIKEY
BPPVUXSMLBXYGG-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 6.915 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
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: splash10-02u0-5900000000-952164ac816f974bbc40
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
41.9977 2.6 166
63.9605 9.7 621
65.9965 1.9 121
78.9838 8.9 569
82.0174 5.1 326
97.0397 7.3 467
101.0408 0.9 57
102.0322 0.7 44
114.0346 2 128
115.0423 15.6 999
116.0526 4.6 294
121.0091 0.6 38
128.0489 1.4 89
129.0578 2 128
130.0655 5.8 371
131.0395 6.1 390
132.06 0.4 25
137.01 0.5 32
139.0394 0.6 38
140.0516 1.1 70
145.0518 0.6 38
151.0206 0.5 32
153.0426 0.4 25
155.0229 0.4 25
156.0383 1.1 70
158.0611 0.9 57
163.0245 1 64
166.035 0.7 44
167.0472 0.4 25
168.0439 0.8 51
170.0237 0.7 44
179.0071 1.6 102
179.0218 1 64
180.0248 0.5 32
181.0306 0.4 25
182.022 0.8 51
182.0354 0.6 38
182.0595 0.5 32
183.0374 0.7 44
194.0204 0.5 32
209.0415 0.5 32
223.0406 0.7 44
225.0693 0.6 38
226.0653 0.8 51
237.0449 0.7 44
238.0461 0.7 44
238.065 1.1 70
239.07 1 64
//