ACCESSION: MSBNK-Eawag-EQ349104
RECORD_TITLE: Proquinazid; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-00di-0190000000-e248d2ae11b84a5ae0b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.36
89.0261 C6H3N+ 1 89.026 1.34
91.0417 C6H5N+ 1 91.0417 0.65
92.0258 C6H4O+ 1 92.0257 1.35
116.0369 C7H4N2+ 1 116.0369 0.35
117.0209 C7H3NO+ 1 117.0209 -0.47
119.0367 C7H5NO+ 1 119.0366 1.13
121.0159 C6H3NO2+ 1 121.0158 0.75
137.0472 C7H7NO2+ 1 137.0471 0.88
144.032 C8H4N2O+ 1 144.0318 1.15
145.0159 C8H3NO2+ 1 145.0158 0.62
146.0239 C8H4NO2+ 1 146.0237 1.68
162.0425 C8H6N2O2+ 1 162.0424 0.87
176.0219 C8H4N2O3+ 1 176.0216 1.29
186.0789 C11H10N2O+ 1 186.0788 0.84
215.9307 C6H3IN+ 1 215.9305 1.23
217.9464 C6H5IN+ 1 217.9461 1.18
242.9416 C7H4IN2+ 1 242.9414 0.73
245.9413 C7H5INO+ 1 245.941 1.06
270.9366 C8H4IN2O+ 1 270.9363 1.01
271.9205 C8H3INO2+ 1 271.9203 0.54
288.947 C8H6IN2O2+ 1 288.9469 0.65
289.9311 C8H5INO3+ 1 289.9309 0.73
302.9632 C9H8IN2O2+ 1 302.9625 2.17
303.9467 C9H7INO3+ 1 303.9465 0.73
330.9936 C11H12IN2O2+ 1 330.9938 -0.58
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0022 529887.3 1
89.0261 518384.6 1
91.0417 395330.1 1
92.0258 632220.4 1
116.0369 390583.4 1
117.0209 2300381.5 6
119.0367 18730054 49
121.0159 433212.6 1
137.0472 7736847.5 20
144.032 1344738.1 3
145.0159 15156958 40
146.0239 554718.4 1
162.0425 46549584 123
176.0219 567430.1 1
177.0058 10195033 26
186.0789 637039.2 1
194.0324 12132474 32
215.9307 64820052 171
217.9464 3118071.5 8
242.9416 3613135.2 9
245.9413 3017183 7
270.9366 38231800 101
271.9205 377401088 999
288.947 136695392 361
289.9311 3360418.5 8
302.9632 461849.7 1
303.9467 4316344.5 11
330.9936 1878631.9 4
//
