ACCESSION: MSBNK-BAFG-CSL23111027495
RECORD_TITLE: Tetraconazole; 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$NAME: Tetraconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C13H11Cl2F4N3O
CH$EXACT_MASS: 371.0215
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS 112281-77-3
CH$LINK: INCHIKEY LQDARGUHUSPFNL-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 12.382 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
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: splash10-03ki-9000000000-23edf991470a44ad0a19
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  37.0075 3.8 16
  38.0152 3.8 16
  39.0231 13.6 59
  42.0213 2.3 10
  43.0293 28.5 124
  46.9682 10.8 47
  48.984 11.7 51
  50.0153 2.6 11
  51.0043 37.3 163
  57.0134 2.3 10
  59.9998 3.7 16
  61.0075 27.7 121
  62.0155 78.6 344
  63.0233 129.4 566
  65.0386 7.1 31
  70.0399 30.7 134
  71.9761 2.3 10
  72.9843 139.2 609
  74.0156 8.4 36
  75.0231 7.5 32
  82.9446 15.4 67
  85.0074 2.5 10
  86.0151 10.1 44
  87.0228 13.6 59
  88.031 19.6 85
  89.039 228 999
  96.984 33.3 145
  98.9996 20 87
  106.9449 5.4 23
  107.0286 5.5 24
  113.0384 7.4 32
  114.0464 3.5 15
  115.0542 28 122
  122.9995 20.1 88
  124.0074 2.9 12
  132.9604 7.5 32
  133.0447 3.8 16
//
