ACCESSION: MSBNK-Eawag-EQ349105
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-01b9-0490000000-35e8a0e36d4b6d801a45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
62.0149 C5H2+ 1 62.0151 -3.25
65.026 C4H3N+ 1 65.026 -0.62
66.01 C4H2O+ 1 66.01 -0.24
79.0416 C5H5N+ 1 79.0417 -0.39
88.0181 C6H2N+ 1 88.0182 -0.86
89.0259 C6H3N+ 1 89.026 -0.68
91.0417 C6H5N+ 1 91.0417 0.54
92.0257 C6H4O+ 1 92.0257 0.48
93.0209 C5H3NO+ 1 93.0209 0.37
116.037 C7H4N2+ 1 116.0369 0.95
117.021 C7H3NO+ 1 117.0209 0.55
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0367 C7H5NO+ 1 119.0366 0.88
121.0159 C6H3NO2+ 1 121.0158 0.83
135.0315 C7H5NO2+ 1 135.0315 0.3
137.0473 C7H7NO2+ 1 137.0471 1.02
144.032 C8H4N2O+ 1 144.0318 1.29
145.016 C8H3NO2+ 1 145.0158 0.83
146.0238 C8H4NO2+ 1 146.0237 1.2
148.003 C7H2NO3+ 1 148.0029 0.27
151.0629 C8H9NO2+ 1 151.0628 0.79
162.0425 C8H6N2O2+ 1 162.0424 0.69
163.0263 C8H5NO3+ 1 163.0264 -0.46
164.9194 C3H2I+ 1 164.9196 -0.82
176.0218 C8H4N2O3+ 1 176.0216 0.83
186.0787 C11H10N2O+ 1 186.0788 -0.18
188.9198 C5H2I+ 1 188.9196 1.19
190.9357 C5H4I+ 1 190.9352 2.33
215.9307 C6H3IN+ 1 215.9305 0.96
217.9464 C6H5IN+ 1 217.9461 1.13
242.9416 C7H4IN2+ 1 242.9414 0.85
245.9413 C7H5INO+ 1 245.941 1.06
270.9365 C8H4IN2O+ 1 270.9363 0.67
271.9204 C8H3INO2+ 1 271.9203 0.43
288.947 C8H6IN2O2+ 1 288.9469 0.55
289.931 C8H5INO3+ 2 289.9309 0.32
302.9625 C9H8IN2O2+ 1 302.9625 -0.07
303.9468 C9H7INO3+ 1 303.9465 1.03
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0022 535774.1 2
62.0149 1087209.9 6
65.026 303164.1 1
66.01 646973.5 3
79.0416 346984.2 1
88.0181 743512.8 4
89.0259 2754978.2 15
91.0417 2785863 15
92.0257 3727231.2 20
93.0209 398493.9 2
116.037 4545789.5 25
117.021 19642654 109
118.0525 317728.3 1
119.0367 22618566 126
121.0159 1204033.9 6
135.0315 1101351 6
137.0473 10016001 55
144.032 4530533 25
145.016 44526528 248
146.0238 1210755.6 6
148.003 633309.3 3
151.0629 486851.9 2
162.0425 33471268 186
163.0263 327578.9 1
164.9194 278366.9 1
176.0218 2329802.5 12
177.0058 29803040 166
186.0787 444226.1 2
188.9198 360769.2 2
190.9357 314002.3 1
194.0324 13370669 74
215.9307 174559088 972
217.9464 3017657 16
242.9416 7094313 39
245.9413 1249168.1 6
270.9365 21196730 118
271.9204 179316048 999
288.947 19007826 105
289.931 1249865.2 6
302.9625 491167.1 2
303.9468 2134373.8 11
//
