ACCESSION: MSBNK-Eawag-EQ349106
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-1790000000-9bbb47c23640981ca760
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0308 C4H4+ 1 52.0308 0.55
  53.0022 C3HO+ 1 53.0022 0.92
  61.0073 C5H+ 1 61.0073 0.22
  62.0151 C5H2+ 1 62.0151 0.14
  63.0103 C4HN+ 1 63.0104 -0.48
  63.0229 C5H3+ 1 63.0229 -0.58
  64.0308 C5H4+ 1 64.0308 0.6
  65.026 C4H3N+ 1 65.026 0.45
  66.0101 C4H2O+ 1 66.01 0.51
  67.0417 C4H5N+ 1 67.0417 0.59
  76.0182 C5H2N+ 1 76.0182 0.32
  77.0259 C5H3N+ 1 77.026 -0.92
  79.0417 C5H5N+ 1 79.0417 0.37
  88.0182 C6H2N+ 1 88.0182 0.16
  89.026 C6H3N+ 1 89.026 0.33
  90.0339 C6H4N+ 1 90.0338 0.72
  91.0417 C6H5N+ 1 91.0417 0.98
  92.0257 C6H4O+ 1 92.0257 0.8
  93.021 C5H3NO+ 1 93.0209 1.02
  101.0262 C7H3N+ 1 101.026 1.88
  107.0365 C6H5NO+ 1 107.0366 -0.42
  116.037 C7H4N2+ 1 116.0369 1.04
  117.021 C7H3NO+ 1 117.0209 0.73
  118.0525 C7H6N2+ 1 118.0525 -0.5
  119.0367 C7H5NO+ 1 119.0366 1.13
  121.0159 C6H3NO2+ 1 121.0158 0.33
  135.0316 C7H5NO2+ 1 135.0315 0.52
  137.0473 C7H7NO2+ 1 137.0471 1.17
  140.9198 CH2I+ 1 140.9196 1.67
  144.032 C8H4N2O+ 1 144.0318 1.15
  145.016 C8H3NO2+ 1 145.0158 1.04
  146.0238 C8H4NO2+ 1 146.0237 1.06
  148.0031 C7H2NO3+ 1 148.0029 1.29
  151.0629 C8H9NO2+ 1 151.0628 0.6
  162.0425 C8H6N2O2+ 1 162.0424 0.87
  163.0264 C8H5NO3+ 1 163.0264 0.22
  164.9198 C3H2I+ 1 164.9196 1.12
  176.0219 C8H4N2O3+ 1 176.0216 1.17
  188.9198 C5H2I+ 1 188.9196 1.09
  190.9353 C5H4I+ 1 190.9352 0.66
  215.9307 C6H3IN+ 1 215.9305 1.1
  217.9463 C6H5IN+ 1 217.9461 0.76
  242.9416 C7H4IN2+ 1 242.9414 1.02
  245.9413 C7H5INO+ 1 245.941 0.94
  270.9365 C8H4IN2O+ 1 270.9363 0.79
  271.9205 C8H3INO2+ 1 271.9203 0.87
  288.947 C8H6IN2O2+ 1 288.9469 0.55
  303.9474 C9H7INO3+ 1 303.9465 2.84
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  52.0308 338142.6 1
  53.0022 670757.1 2
  61.0073 432472.9 1
  62.0151 5972521 25
  63.0103 304277.8 1
  63.0229 764677.9 3
  64.0308 1033814.9 4
  65.026 1770619.6 7
  66.0101 4602671 19
  67.0417 374559.4 1
  76.0182 321070.8 1
  77.0259 357643.6 1
  79.0417 2162253.5 9
  88.0182 4218457 17
  89.026 18256484 76
  90.0339 905586 3
  91.0417 7028243.5 29
  92.0257 10589156 44
  93.021 362555.9 1
  101.0262 662077.8 2
  107.0365 520257.8 2
  116.037 13643872 57
  117.021 63048188 264
  118.0525 292500.8 1
  119.0367 17846630 74
  121.0159 1620194.9 6
  135.0316 1852094.9 7
  137.0473 8240044.5 34
  140.9198 785716.3 3
  144.032 6854700 28
  145.016 55256100 231
  146.0238 2266676.8 9
  148.0031 905132.1 3
  151.0629 432229.7 1
  162.0425 19135404 80
  163.0264 447772.2 1
  164.9198 2225811.8 9
  176.0219 3767248 15
  177.0058 39281340 164
  188.9198 1562733.9 6
  190.9353 428174.7 1
  194.0325 8742341 36
  215.9307 238428192 999
  217.9463 2406936 10
  242.9416 5921024.5 24
  245.9413 468366.3 1
  270.9365 8528605 35
  271.9205 62277148 260
  288.947 2775303.2 11
  303.9474 589359.6 2
//