ACCESSION: MSBNK-Eawag-EQ316801
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3168
CH$NAME: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester
CH$NAME: 5,5-diphenyl-2-isoxazoline-3-carboxylic acid ethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H17NO3
CH$EXACT_MASS: 295.12084
CH$SMILES: C1(C(OCC)=O)=NOC(C1)(c1ccccc1)c1ccccc1
CH$IUPAC: InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
CH$LINK: CAS
163520-33-0
CH$LINK: PUBCHEM
CID:6451155
CH$LINK: INCHIKEY
MWKVXOJATACCCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4953634
CH$LINK: COMPTOX
DTXSID7040360
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 296.1281
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1281
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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: splash10-0gx0-0190000000-663db53275a88a356bb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 0.2
77.0383 C6H5+ 1 77.0386 -3.33
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.44
105.0334 C7H5O+ 1 105.0335 -0.58
146.0599 C9H8NO+ 1 146.06 -0.76
165.0694 C13H9+ 1 165.0699 -3.13
167.086 C13H11+ 1 167.0855 2.83
176.0615 C14H8+ 1 176.0621 -3.25
178.0769 C14H10+ 1 178.0777 -4.56
179.0856 C14H11+ 1 179.0855 0.24
181.1013 C14H13+ 1 181.1012 0.46
183.0804 C13H11O+ 1 183.0804 -0.23
191.0854 C15H11+ 1 191.0855 -0.66
193.1004 C15H13+ 1 193.1012 -4.13
194.0965 C14H12N+ 1 194.0964 0.49
202.0775 C16H10+ 1 202.0777 -1.15
203.0728 C15H9N+ 1 203.073 -0.94
204.0808 C15H10N+ 1 204.0808 -0.03
206.0964 C15H12N+ 1 206.0964 -0.03
207.0805 C15H11O+ 1 207.0804 0.19
219.104 C16H13N+ 1 219.1043 -1.33
222.0913 C15H12NO+ 1 222.0913 -0.14
232.0757 C16H10NO+ 1 232.0757 -0.13
233.0838 C16H11NO+ 1 233.0835 1.39
234.1278 C17H16N+ 1 234.1277 0.32
235.0752 C16H11O2+ 1 235.0754 -0.62
235.1117 C17H15O+ 1 235.1117 -0.3
250.0862 C16H12NO2+ 1 250.0863 -0.06
263.1066 C18H15O2+ 1 263.1067 -0.33
268.0967 C16H14NO3+ 1 268.0968 -0.26
278.1175 C18H16NO2+ 1 278.1176 -0.16
296.128 C18H18NO3+ 1 296.1281 -0.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
70.0651 3490438.4 21
77.0383 787114.3 4
103.0542 1019309.7 6
104.0494 222814.4 1
105.0334 24800204.4 149
146.0599 292646.1 1
165.0694 889263.7 5
167.086 167125.3 1
176.0615 611635.7 3
178.0769 859431 5
179.0856 1352136.1 8
181.1013 524609.5 3
183.0804 69349980.4 418
191.0854 2633404.1 15
193.1004 212237.2 1
194.0965 181545.4 1
202.0775 193958.9 1
203.0728 580065.1 3
204.0808 16049875.7 96
206.0964 18753026.6 113
207.0805 2199144.1 13
219.104 272645.9 1
222.0913 18382005.1 110
232.0757 129240769.4 780
233.0838 1028935.1 6
234.1278 3167000.6 19
235.0752 1238760.6 7
235.1117 2551261.7 15
250.0862 122530983.3 739
263.1066 165513997.5 999
268.0967 2021343 12
278.1175 585654.9 3
296.128 63434944.4 382
//
