MassBank Record: MSBNK-BAFG-CSL23111018968
ACCESSION: MSBNK-BAFG-CSL23111018968
RECORD_TITLE: Trinexapac-ethyl; 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$NAME: Trinexapac-ethyl
CH$COMPOUND_CLASS: Pesticide
CH$FORMULA: C13H16O5
CH$EXACT_MASS: 252.0998
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
CH$LINK: CAS
95266-40-3
CH$LINK: INCHIKEY
RVKCCVTVZORVGD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 11.11 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0925
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: splash10-06ui-2900000000-f61447be735d6b218658
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
41.0023 0.3 103
43.0178 0.3 103
45.0322 0.2 68
51.0258 0.1 34
65.0377 0.5 172
67.0167 0.5 172
80.0264 0.3 103
83.0484 0.8 275
85.0265 0.3 103
91.0172 0.7 241
93.0343 0.5 172
95.0122 1.1 378
107.0485 0.7 241
107.0599 0.2 68
108.02 0.3 103
109.027 2.4 826
109.0625 0.3 103
111.0417 0.8 275
119.0515 0.7 241
121.0273 0.4 137
122.0358 0.7 241
125.0589 0.6 206
131.0495 0.4 137
133.0643 1.5 516
134.0361 0.2 68
135.0106 1 344
135.043 0.7 241
135.0784 0.3 103
137.0211 0.5 172
137.0594 2 688
141.0558 0.7 241
149.0259 0.4 137
159.0436 0.7 241
161.0609 0.9 310
163.0376 0.6 206
177.0539 2.9 999
179.0714 0.7 241
183.0628 0.3 103
183.0725 0.2 68
205.0484 0.2 68
251.0912 0.8 275
//