ACCESSION: MSBNK-Eawag-EQ349107
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 120; 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 120 (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-9530000000-09ba7c00c5b98a2fc691
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
52.0183 C3H2N+ 1 52.0182 1.62
52.0309 C4H4+ 1 52.0308 2.08
53.0022 C3HO+ 1 53.0022 0.55
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 1.38
54.0465 C4H6+ 1 54.0464 1.45
55.0179 C3H3O+ 1 55.0178 1.25
61.0073 C5H+ 1 61.0073 0.71
62.0152 C5H2+ 1 62.0151 0.94
63.0103 C4HN+ 1 63.0104 -0.48
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 1.01
64.0308 C5H4+ 1 64.0308 0.91
65.0261 C4H3N+ 1 65.026 0.91
66.0101 C4H2O+ 1 66.01 0.82
67.0053 C3HNO+ 1 67.0053 1.12
67.0418 C4H5N+ 1 67.0417 1.63
67.9894 C3O2+ 1 67.9893 1.02
68.0131 C3H2NO+ 1 68.0131 0.29
68.9972 C3HO2+ 1 68.9971 1.08
69.9925 C2NO2+ 1 69.9924 1.36
74.0152 C6H2+ 1 74.0151 0.66
75.0102 C5HN+ 1 75.0104 -1.34
75.0229 C6H3+ 1 75.0229 -0.09
76.0182 C5H2N+ 1 76.0182 0.72
76.0308 C6H4+ 1 76.0308 1.03
77.0023 C5HO+ 1 77.0022 1.03
77.026 C5H3N+ 1 77.026 0.12
78.0102 C5H2O+ 1 78.01 2.1
78.0339 C5H4N+ 1 78.0338 0.95
79.0179 C5H3O+ 1 79.0178 0.74
79.0417 C5H5N+ 1 79.0417 0.5
80.0131 C4H2NO+ 1 80.0131 0.37
80.0257 C5H4O+ 1 80.0257 0.8
81.0335 C5H5O+ 1 81.0335 0.23
87.0105 C6HN+ 1 87.0104 1.26
88.0183 C6H2N+ 1 88.0182 0.96
89.0261 C6H3N+ 1 89.026 0.67
90.0339 C6H4N+ 1 90.0338 1.05
91.0417 C6H5N+ 1 91.0417 0.98
92.0258 C6H4O+ 1 92.0257 1.02
93.0211 C5H3NO+ 1 93.0209 1.77
95.0366 C5H5NO+ 1 95.0366 0.89
101.026 C7H3N+ 1 101.026 0.49
105.0449 C6H5N2+ 1 105.0447 1.67
106.0288 C6H4NO+ 1 106.0287 0.94
107.0366 C6H5NO+ 1 107.0366 0.79
109.0524 C6H7NO+ 1 109.0522 1.33
116.037 C7H4N2+ 1 116.0369 1.12
117.021 C7H3NO+ 1 117.0209 0.98
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0367 C7H5NO+ 1 119.0366 1.13
121.0157 C6H3NO2+ 1 121.0158 -0.99
134.0476 C7H6N2O+ 1 134.0475 0.64
135.0316 C7H5NO2+ 1 135.0315 0.82
137.0473 C7H7NO2+ 1 137.0471 1.39
140.9197 CH2I+ 1 140.9196 1.03
144.032 C8H4N2O+ 1 144.0318 1.57
145.016 C8H3NO2+ 1 145.0158 1.24
146.0239 C8H4NO2+ 1 146.0237 1.61
148.003 C7H2NO3+ 1 148.0029 0.48
162.0425 C8H6N2O2+ 1 162.0424 0.81
164.9198 C3H2I+ 1 164.9196 1.49
176.022 C8H4N2O3+ 1 176.0216 1.8
188.9198 C5H2I+ 1 188.9196 1.03
189.915 C4HIN+ 1 189.9148 1.09
190.9354 C5H4I+ 1 190.9352 0.76
215.9308 C6H3IN+ 1 215.9305 1.51
217.9467 C6H5IN+ 1 217.9461 2.83
242.9415 C7H4IN2+ 1 242.9414 0.65
270.9368 C8H4IN2O+ 1 270.9363 2.04
271.9205 C8H3INO2+ 1 271.9203 0.76
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
50.0151 998169.6 11
51.023 308968.9 3
52.0183 753834.3 8
52.0309 625188.8 6
53.0022 879137.9 9
53.9975 373310.8 4
54.0339 596083.3 6
54.0465 556566.2 6
55.0179 111516 1
61.0073 4084292.2 45
62.0152 56146436 620
63.0103 1077011.1 11
63.023 3394065.8 37
64.0182 1401308.4 15
64.0308 3467205 38
65.0261 6970295.5 77
66.0101 15503381 171
67.0053 166655.2 1
67.0418 510177.4 5
67.9894 292333.9 3
68.0131 600572.7 6
68.9972 364357.5 4
69.9925 100213.8 1
74.0152 135414.8 1
75.0102 263351.9 2
75.0229 116862.1 1
76.0182 803503.8 8
76.0308 359256.9 3
77.0023 145913.2 1
77.026 851995.1 9
78.0102 538311.3 5
78.0339 1284405 14
79.0179 2119573.5 23
79.0417 5150781.5 56
80.0131 274266.6 3
80.0257 278573.8 3
81.0335 323765.5 3
87.0105 319019.9 3
88.0183 17057006 188
89.0261 63242772 699
90.0339 2343734 25
91.0417 10339608 114
92.0258 14012747 154
93.0211 165420.7 1
95.0366 148491 1
101.026 927550.8 10
105.0449 123094.2 1
106.0288 337291.8 3
107.0366 1889699.8 20
109.0524 93329.4 1
116.037 15242464 168
117.021 62959960 696
118.0525 275698.8 3
119.0367 3745683 41
121.0157 488993 5
134.0476 312662.8 3
135.0316 1482354 16
137.0473 1835799.1 20
140.9197 4109314.8 45
144.032 2024548.9 22
145.016 13938207 154
146.0239 1014059.2 11
148.003 133925.5 1
162.0425 2026745.5 22
164.9198 8842921 97
176.022 1319095.4 14
177.0059 11673871 129
188.9198 3881582.8 42
189.915 992543.6 10
190.9354 288802.3 3
194.0325 985681.8125 10
215.9308 90334472 999
217.9467 168630.2 1
242.9415 597754.1 6
270.9368 497008.1 5
271.9205 2408945.8 26
//
