ACCESSION: MSBNK-BAFG-CSL23111017065
RECORD_TITLE: Iprovalicarb; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fvl-9200000000-a940cc6694415f8d4b54
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  38.0155 0.8 11
  39.0234 6.2 89
  41.039 2.7 38
  42.034 0.8 11
  49.0069 1 14
  50.0155 4.4 63
  51.0231 15.9 228
  55.0545 4.4 63
  56.0493 1 14
  57.0574 2 28
  62.0155 1.3 18
  63.0232 3.7 53
  65.0388 39.6 570
  72.0809 1.2 17
  75.0233 0.9 12
  77.0388 64 921
  78.0464 17.9 257
  79.0545 2.7 38
  89.039 1.3 18
  91.0545 69.4 999
  93.0701 1.7 24
  102.0465 3.6 51
  103.0543 22.1 318
  104.062 11.4 164
  105.0449 2.4 34
  115.0542 16.1 231
  116.0636 1.1 15
  117.0698 7 100
  119.0855 2.2 31
//