ACCESSION: MSBNK-Eawag-EQ349108
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03dr-9100000000-848f266655cefa325e43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.77
  51.023 C4H3+ 1 51.0229 0.46
  52.0182 C3H2N+ 1 52.0182 1.05
  52.0308 C4H4+ 1 52.0308 0.93
  53.0022 C3HO+ 1 53.0022 1.11
  53.9975 C2NO+ 1 53.9974 1.11
  54.0339 C3H4N+ 1 54.0338 1.38
  54.0465 C4H6+ 1 54.0464 0.9
  61.0074 C5H+ 1 61.0073 1.37
  62.0152 C5H2+ 1 62.0151 0.94
  63.0104 C4HN+ 1 63.0104 0.63
  63.023 C5H3+ 1 63.0229 0.85
  64.0182 C4H2N+ 1 64.0182 0.7
  64.0308 C5H4+ 1 64.0308 0.91
  65.026 C4H3N+ 1 65.026 0.76
  66.0101 C4H2O+ 1 66.01 0.82
  67.0053 C3HNO+ 1 67.0053 0.22
  67.0417 C4H5N+ 1 67.0417 0.44
  68.0131 C3H2NO+ 1 68.0131 0.73
  68.9972 C3HO2+ 1 68.9971 1.22
  69.9924 C2NO2+ 1 69.9924 0.65
  74.0151 C6H2+ 1 74.0151 0.52
  75.0104 C5HN+ 1 75.0104 0.26
  75.0229 C6H3+ 1 75.0229 -0.35
  76.0182 C5H2N+ 1 76.0182 0.32
  76.0307 C6H4+ 1 76.0308 -0.02
  77.0022 C5HO+ 1 77.0022 -0.27
  77.0134 C4HN2+ 1 77.0134 0.07
  77.026 C5H3N+ 1 77.026 -0.01
  78.0101 C5H2O+ 1 78.01 1.2
  78.0339 C5H4N+ 1 78.0338 0.44
  79.0179 C5H3O+ 1 79.0178 0.62
  79.0417 C5H5N+ 1 79.0417 0.63
  80.0131 C4H2NO+ 1 80.0131 0.5
  80.0257 C5H4O+ 1 80.0257 0.05
  81.0335 C5H5O+ 1 81.0335 -0.39
  87.0104 C6HN+ 1 87.0104 0.8
  88.0183 C6H2N+ 1 88.0182 1.07
  89.0261 C6H3N+ 1 89.026 0.67
  90.0214 C5H2N2+ 1 90.0212 1.67
  90.0339 C6H4N+ 1 90.0338 1.27
  91.0053 C5HNO+ 1 91.0053 0.49
  91.0417 C6H5N+ 1 91.0417 1.09
  92.0257 C6H4O+ 1 92.0257 0.8
  101.0262 C7H3N+ 1 101.026 1.97
  105.0448 C6H5N2+ 1 105.0447 1
  106.0289 C6H4NO+ 1 106.0287 1.04
  107.0367 C6H5NO+ 1 107.0366 0.98
  116.037 C7H4N2+ 1 116.0369 1.04
  117.021 C7H3NO+ 1 117.0209 0.98
  119.0367 C7H5NO+ 1 119.0366 1.55
  135.0316 C7H5NO2+ 1 135.0315 0.59
  137.0473 C7H7NO2+ 1 137.0471 1.39
  140.9197 CH2I+ 1 140.9196 1.03
  145.016 C8H3NO2+ 1 145.0158 1.24
  162.0424 C8H6N2O2+ 1 162.0424 0.07
  164.9198 C3H2I+ 1 164.9196 1.31
  165.9149 C2HIN+ 1 165.9148 0.46
  188.9197 C5H2I+ 1 188.9196 0.77
  189.9149 C4HIN+ 1 189.9148 0.19
  215.9308 C6H3IN+ 1 215.9305 1.51
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  50.0152 1240564.6 9
  51.023 145624.6 1
  52.0182 1908636.4 15
  52.0308 325521.6 2
  53.0022 2056495.4 16
  53.9975 795086.7 6
  54.0339 342899.8 2
  54.0465 1044139.8 8
  61.0074 16162876 128
  62.0152 125521392 999
  63.0104 4099603.8 32
  63.023 10832433 86
  64.0182 2089418.1 16
  64.0308 5767689.5 45
  65.026 8929762 71
  66.0101 12781560 101
  67.0053 256650.9 2
  67.0417 264315.9 2
  68.0131 550117.1 4
  68.9972 392535 3
  69.9924 147596.5 1
  74.0151 552408.4 4
  75.0104 1649903.2 13
  75.0229 316519.9 2
  76.0182 965527.8 7
  76.0307 470008.9 3
  77.0022 418629.4 3
  77.0134 165161.5 1
  77.026 280916.4 2
  78.0101 1945614.6 15
  78.0339 853834.4 6
  79.0179 5583526 44
  79.0417 3179525.2 25
  80.0131 405633.7 3
  80.0257 136150 1
  81.0335 395086.6 3
  87.0104 1469544.5 11
  88.0183 28595856 227
  89.0261 53317184 424
  90.0214 329021.3 2
  90.0339 3010419.2 23
  91.0053 433807.7 3
  91.0417 5443141 43
  92.0257 8372041.5 66
  101.0262 900491.4 7
  105.0448 284384.1 2
  106.0289 301894.1 2
  107.0367 1677215.1 13
  116.037 6220465 49
  117.021 22403552 178
  119.0367 442338.7 3
  135.0316 613858.9 4
  137.0473 346120.7 2
  140.9197 4634417.5 36
  145.016 2222368.8 17
  162.0424 131870.7 1
  164.9198 7579984 60
  165.9149 250784.6 1
  177.0059 1833696.125 14
  188.9197 2059013.5 16
  189.9149 643922.6 5
  215.9308 18240882 145
//