ACCESSION: MSBNK-BAFG-CSL23111018325
RECORD_TITLE: Fenhexamid; 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$NAME: Fenhexamid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₇Cl₂NO₂
CH$EXACT_MASS: 301.0636
CH$SMILES: CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O
CH$IUPAC: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
CH$LINK: CAS 126833-17-8
CH$LINK: INCHIKEY VDLGAVXLJYLFDH-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 12.5 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 300.0563
MS$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$SPLASH: splash10-006t-1390000000-4e45bdbc1eadb0b132aa
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  34.9702 8.3 351
  120.0095 0.6 25
  138.984 2.5 105
  155.9861 1.7 71
  157.0531 0.9 38
  166.978 1.1 46
  167.9845 1.9 80
  174.9606 1.4 59
  180.9925 4.7 198
  184.0383 1 42
  184.0775 1.7 71
  185.0522 1.1 46
  185.0839 3.3 139
  191.9864 1.3 55
  192.9941 4 169
  194.0038 3.3 139
  195.0103 2.5 105
  200.1054 0.7 29
  206.0077 0.8 33
  207.0102 1.3 55
  208.0145 2 84
  212.0714 3.1 131
  213.0799 2.5 105
  220.0176 8.1 342
  221.0257 10.4 440
  228.1 0.8 33
  234.0299 1.3 55
  248.0485 23.6 999
  249.0558 11 465
  264.0774 8.9 376
//