ACCESSION: MSBNK-BAFG-CSL23111018934
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 POSITIVE
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 253.1071
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: splash10-014i-9400000000-7a9be4fdb29bcc5a828c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0074 2.6576 19
  38.0154 2.0645 15
  39.0232 25.7562 192
  41.0391 59.5246 444
  43.0182 1.7249 12
  53.0389 1.9485 14
  65.0377 2.7468 20
  67.0172 0.8209 6
  67.0541 0.9739 7
  68.9974 34.3562 256
  69.0333 133.7771 999
  71.0125 3.747 27
  77.0376 2.2381 16
  79.0535 1.6832 12
  81.0334 7.1767 53
  81.0698 0.9995 7
  83.049 4.0567 30
  85.0277 10.8738 81
  91.0534 1.6351 12
  93.0329 4.0885 30
  95.0117 7.014 52
  95.0485 1.0918 8
  97.028 3.5222 26
  99.0066 5.5003 41
  103.0524 0.9039 6
  105.0696 3.3776 25
  107.0505 2.4756 18
  109.028 9.7504 72
  111.0435 29.7523 222
  113.023 7.2919 54
  123.0065 10.148 75
  123.0424 2.2805 17
  133.0626 2.0349 15
  137.0227 28.0355 209
  139.0385 20.3577 152
  151.0374 0.8192 6
  151.074 1.5964 11
  161.0589 0.951 7
  165.0174 13.4863 100
  179.07 8.6441 64
  185.0805 0.9135 6
  207.0642 1.8498 13
//
