ACCESSION: MSBNK-BAFG-CSL23111017067
RECORD_TITLE: Iprovalicarb; LC-ESI-QTOF; MS2; 150 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$NAME: Iprovalicarb
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₂₈N₂O₃
CH$EXACT_MASS: 320.21
CH$SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C
CH$IUPAC: InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)
CH$LINK: CAS 140923-17-7
CH$LINK: INCHIKEY NWUWYYSKZYIQAE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 11.936 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 321.2173
MS$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$SPLASH: splash10-0ufr-9000000000-de0c77450672fd5533d0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  35.9994 0.6 26
  37.0074 2.2 98
  38.0156 2 89
  39.0234 10.5 468
  41.0386 1.3 57
  42.034 0.7 31
  49.0074 1.8 80
  50.0154 10.9 486
  51.0235 22.4 999
  52.0312 1.8 80
  53.0387 0.4 17
  56.0488 0.6 26
  57.0575 0.4 17
  61.0078 1.4 62
  62.0152 2.9 129
  63.0232 4.4 196
  65.0391 10.6 472
  74.0156 1.1 49
  75.0231 1.2 53
  76.0314 1.2 53
  77.039 14.7 655
  78.0467 4.1 182
  89.0385 1 44
  91.0547 3.7 165
  102.0463 1.1 49
  103.0549 3.1 138
  105.0466 0.4 17
  115.0546 1.7 75
//