ACCESSION: MSBNK-BAFG-CSL23111018067
RECORD_TITLE: Proquinazid; LC-ESI-QTOF; MS2; 120 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$NAME: Proquinazid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₇IN₂O₂
CH$EXACT_MASS: 372.0335
CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC
CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
CH$LINK: CAS 189278-12-4
CH$LINK: INCHIKEY FLVBXVXXXMLMOX-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 17.121 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 373.0408
MS$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$SPLASH: splash10-03dr-9100000000-b2eae04d94e9dc101bd5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0112 16.3 34
  38.0188 31.4 66
  39.0266 26.7 56
  41.0423 20.7 43
  52.0216 10.2 21
  60.0024 32.9 69
  61.0109 147.6 312
  62.019 472.1 999
  63.0245 77.1 163
  64.0229 6 12
  64.0342 26.6 56
  65.0298 25.2 53
  66.0139 35 74
  75.0135 12.5 26
  87.0132 16.2 34
  88.0216 158.1 334
  89.0296 246.1 520
  90.0371 17.1 36
  91.0452 19.6 41
  92.0289 26.4 55
  101.0284 4.7 9
  116.0395 28.2 59
  117.0237 87.5 185
  140.9207 24.4 51
  145.0175 17.6 37
  164.9209 54.1 114
  188.9186 15.2 32
  189.9135 5.7 12
  215.931 142.2 300
//