ACCESSION: MSBNK-Eawag-EQ349102
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3491

CH$NAME: Proquinazid
CH$NAME: 6-Iodo-2-propoxy-3-propylquinazolin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇IN₂O₂
CH$EXACT_MASS: 372.03348
CH$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$LINK: CHEBI 83555
CH$LINK: PUBCHEM CID:11057771
CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9232930
CH$LINK: COMPTOX DTXSID1058008

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 373.0401
MS$FOCUSED_ION: PRECURSOR_M/Z 373.0408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0019-0098000000-a9896aae12f0fca279a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0155 C8H3NO2+ 1 145.0158 -2.34
  162.0423 C8H6N2O2+ 1 162.0424 -0.55
  245.9423 C7H5INO+ 1 245.941 4.97
  270.9366 C8H4IN2O+ 1 270.9363 1.34
  271.9204 C8H3INO2+ 1 271.9203 0.21
  288.947 C8H6IN2O2+ 1 288.9469 0.44
  312.9831 C11H10IN2O+ 1 312.9832 -0.31
  330.9939 C11H12IN2O2+ 1 330.9938 0.36
  373.041 C14H18IN2O2+ 1 373.0408 0.72
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  145.0155 650751.2 1
  162.0423 3681944.8 8
  245.9423 835055.4 1
  270.9366 1161347.1 2
  271.9204 20398914 46
  288.947 436050432 999
  312.9831 805367.4 1
  330.9939 394176352 903
  373.041 15587562 35
//