ACCESSION: MSBNK-BAFG-CSL23111017070
RECORD_TITLE: Iprovalicarb; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0v00-9000000000-c54a7994641cdaf5c2a5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  35.9996 0.5 18
  37.0078 2 73
  38.0151 1.6 58
  39.0234 9.7 356
  41.0389 1.6 58
  42.0348 0.9 33
  49.0076 1.8 66
  50.0154 9 330
  51.0232 22.9 841
  52.0307 1.6 58
  53.0391 0.6 22
  55.0547 0.5 18
  56.0493 0.7 25
  57.0574 0.8 29
  61.0071 1.2 44
  62.0156 2.4 88
  63.0229 5 183
  65.0386 20.4 749
  74.0155 1.2 44
  75.0238 1.2 44
  76.0303 1.1 40
  77.0389 27.2 999
  78.0466 8.5 312
  79.0558 0.4 14
  89.0381 1.9 69
  91.0542 11.5 422
  102.0464 1.8 66
  103.054 6 220
  104.0616 0.6 22
  105.0439 0.9 33
  115.0542 4.4 161
  117.0708 0.6 22
//
