ACCESSION: MSBNK-BAFG-CSL23111018235
RECORD_TITLE: Picoxystrobin; 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$NAME: Picoxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₆F₃NO₄
CH$EXACT_MASS: 367.1031
CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3
CH$LINK: CAS 117428-22-5
CH$LINK: INCHIKEY IBSNKSODLGJUMQ-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 13.935 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 368.1104
MS$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$SPLASH: splash10-0ufr-9300000000-a5f4131cd2010f3ec123
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  37.0081 2.3 22
  38.0151 1.8 17
  39.0232 9.5 94
  49.0071 1.5 14
  50.0155 28.3 281
  51.0236 27.9 277
  52.031 5.2 51
  59.9989 1 9
  61.0067 4.2 41
  62.0145 7.6 75
  63.023 17.4 172
  65.0384 10.8 107
  73.0069 3.3 32
  74.0153 24.3 241
  75.0231 7.3 72
  76.0309 66.3 658
  77.0386 61.9 614
  78.0466 3.2 31
  85.0061 1.3 12
  86.0151 3.5 34
  87.0233 5 49
  89.0384 10.2 101
  91.0544 9.9 98
  101.0377 1.9 18
  102.0465 100.6 999
  103.0543 14.7 145
  105.0448 1.8 17
  115.0534 16.6 164
  127.054 1.4 13
  128.0597 1.7 16
//