ACCESSION: MSBNK-Eawag-EQ349103
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0079-0090000000-0b3929925c53686819f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0367 C7H5NO+ 1 119.0366 0.96
  137.0473 C7H7NO2+ 1 137.0471 1.02
  145.0154 C8H3NO2+ 1 145.0158 -2.83
  162.0425 C8H6N2O2+ 1 162.0424 0.69
  186.079 C11H10N2O+ 1 186.0788 1.37
  215.9304 C6H3IN+ 1 215.9305 -0.34
  245.9414 C7H5INO+ 1 245.941 1.55
  270.9366 C8H4IN2O+ 1 270.9363 1.01
  271.9205 C8H3INO2+ 1 271.9203 0.65
  288.947 C8H6IN2O2+ 1 288.9469 0.44
  289.9304 C8H5INO3+ 2 289.9309 -1.68
  303.9471 C9H7INO3+ 1 303.9465 2.05
  312.9826 C11H10IN2O+ 1 312.9832 -1.97
  330.9941 C11H12IN2O2+ 1 330.9938 0.81
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  119.0367 5049566.5 11
  137.0473 1842422.2 4
  145.0154 1580973.8 3
  162.0425 28699902 63
  186.079 960241.6 2
  215.9304 4236992.5 9
  245.9414 2949155 6
  270.9366 17408316 38
  271.9205 239077920 526
  288.947 453487392 999
  289.9304 1302880.9 2
  303.9471 2557362.5 5
  312.9826 1163939.6 2
  330.9941 41886512 92
//