MassBank Record: MSBNK-BAFG-CSL23111019197
ACCESSION: MSBNK-BAFG-CSL23111019197
RECORD_TITLE: Topramezone; 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$NAME: Topramezone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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: splash10-0019-2961000000-886d8afe8dfc18532ade
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
41.9976 2 48
63.961 6.8 165
65.9981 3 73
78.9838 11.4 277
82.0157 2.1 51
97.0387 17.8 433
102.0344 0.8 19
103.04 0.5 12
114.0339 1.1 26
115.0426 24 584
116.0533 9.9 241
121.0094 0.6 14
124.027 0.9 21
128.0513 0.7 17
129.058 6.6 160
130.0648 21.5 523
131.0374 16.3 397
132.0428 1.2 29
140.0341 0.5 12
140.049 1.3 31
142.0308 0.6 14
142.0604 0.4 9
144.0503 0.4 9
144.0804 0.7 17
145.0526 1.2 29
149.0061 0.8 19
153.046 0.5 12
155.0209 0.5 12
156.0527 0.5 12
157.0624 0.6 14
158.0586 3.4 82
163.0236 3.2 77
167.0498 0.5 12
168.042 1.6 38
170.0589 0.5 12
179.0127 26.5 645
180.0272 10.3 250
181.043 4 97
182.0145 0.6 14
182.0425 0.8 19
183.0386 0.6 14
184.035 1.2 29
184.0518 1 24
192.0105 0.8 19
194.0269 27.1 660
195.0011 1.3 31
195.0597 0.6 14
197.0385 1.5 36
198.0533 1 24
198.0731 0.5 12
208.0159 0.9 21
208.0432 1 24
209.0131 1 24
209.0534 0.6 14
210.0203 7.7 187
210.0663 0.7 17
211.0444 0.7 17
211.0856 0.5 12
212.0614 0.5 12
214.0727 1.6 38
223.0428 1.1 26
224.0799 0.6 14
225.0641 1.9 46
226.0637 1.9 46
227.0427 0.7 17
227.0677 0.7 17
228.0915 1.5 36
236.0447 0.5 12
237.0523 1.2 29
238.0629 13.3 324
239.0693 41 999
240.0368 0.7 17
240.0771 5.4 131
242.0101 1.1 26
252.0616 0.5 12
252.0783 1.1 26
252.096 0.5 12
253.0816 3.4 82
254.0599 12.9 314
254.0924 1.2 29
254.1139 0.4 9
255.0654 15 365
260.0252 0.8 19
260.0418 0.6 14
282.083 0.6 14
282.1064 0.5 12
289.0376 1.5 36
318.0511 8.2 199
334.0474 15.5 377
362.0737 0.4 9
//