ACCESSION: MSBNK-BAFG-CSL23111017078
RECORD_TITLE: Iprovalicarb; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ftf-9200000000-0df88ba637147b10c15a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0231 5.1 52
  41.0388 3.1 31
  50.0155 3.3 33
  51.0233 10.7 109
  55.0542 6.2 63
  57.057 2.9 29
  62.0151 1 10
  63.0232 2.6 26
  65.0388 37.5 384
  72.0805 1.7 17
  77.0388 62.9 644
  78.0463 17.1 175
  79.0541 3.3 33
  89.0374 1 10
  91.0545 97.5 999
  93.0702 3.2 32
  102.0471 4 40
  103.0543 24.1 246
  104.062 16.8 172
  105.0446 1.9 19
  115.0543 19.4 198
  116.0616 1.2 12
  117.0697 14.5 148
  119.0854 4.1 42
//