ACCESSION: MSBNK-BAFG-CSL23111018054
RECORD_TITLE: Proquinazid; 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$NAME: Proquinazid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-014i-8690000000-f58b8c9094cb4f5392df
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  38.0189 12.9 10
  39.027 17.7 14
  41.0425 25.2 20
  60.0029 19.2 15
  61.0109 70.1 56
  62.0191 295.9 239
  63.0263 29.3 23
  64.0342 21.9 17
  65.0295 23.3 18
  66.0138 52.2 42
  88.0216 117 94
  89.0299 487.9 394
  90.0369 17.4 14
  91.0452 47.2 38
  92.0287 59.1 47
  116.0398 92.4 74
  117.0242 389.4 315
  119.0397 34.4 27
  140.9215 30.8 24
  144.0336 32.9 26
  145.0183 215.2 174
  162.0446 32 25
  164.9207 71.8 58
  188.9202 37.4 30
  215.9313 1234.4 999
  242.9392 12.6 10
  270.9335 12.8 10
  271.9188 80.7 65
//