ACCESSION: MSBNK-Eawag-EQ316802
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-001i-0290000000-c997608cb9a2cc6e43b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.08
95.0491 C6H7O+ 1 95.0491 -0.75
103.0542 C8H7+ 1 103.0542 -0.74
104.0494 C7H6N+ 1 104.0495 -0.44
105.0335 C7H5O+ 1 105.0335 -0.3
128.0494 C9H6N+ 1 128.0495 -0.82
146.0599 C9H8NO+ 1 146.06 -0.89
165.0698 C13H9+ 1 165.0699 -0.22
166.078 C13H10+ 1 166.0777 1.92
167.0857 C13H11+ 1 167.0855 0.92
176.0618 C14H8+ 1 176.0621 -1.66
177.0697 C14H9+ 1 177.0699 -0.72
178.0775 C14H10+ 1 178.0777 -1.19
179.0853 C14H11+ 1 179.0855 -1.04
181.1013 C14H13+ 1 181.1012 0.46
183.0804 C13H11O+ 1 183.0804 -0.17
191.0854 C15H11+ 1 191.0855 -0.45
194.0964 C14H12N+ 1 194.0964 0.02
202.0776 C16H10+ 1 202.0777 -0.5
203.0729 C15H9N+ 1 203.073 -0.3
204.0808 C15H10N+ 1 204.0808 0.17
205.0887 C15H11N+ 1 205.0886 0.63
206.0965 C15H12N+ 1 206.0964 0.12
207.0804 C15H11O+ 1 207.0804 -0.15
219.104 C16H13N+ 1 219.1043 -1.33
222.0913 C15H12NO+ 1 222.0913 -0.05
232.0756 C16H10NO+ 1 232.0757 -0.17
233.0834 C16H11NO+ 1 233.0835 -0.41
234.1276 C17H16N+ 1 234.1277 -0.32
235.0753 C16H11O2+ 1 235.0754 -0.24
235.1115 C17H15O+ 1 235.1117 -0.9
250.0862 C16H12NO2+ 1 250.0863 -0.06
263.1066 C18H15O2+ 1 263.1067 -0.25
268.0966 C16H14NO3+ 1 268.0968 -0.74
278.1177 C18H16NO2+ 1 278.1176 0.45
296.128 C18H18NO3+ 1 296.1281 -0.47
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
70.0651 2259507.1 8
95.0491 269658.2 1
103.0542 1691061.9 6
104.0494 1458342.1 5
105.0335 65725812.7 249
128.0494 727938.7 2
146.0599 504495.3 1
165.0698 2352439.4 8
166.078 1001167.3 3
167.0857 279311.2 1
176.0618 785849.9 2
177.0697 1555662.3 5
178.0775 1486979.9 5
179.0853 3512888.9 13
181.1013 521208.7 1
183.0804 33023036.4 125
191.0854 19317947 73
194.0964 1996548.9 7
202.0776 675439.5 2
203.0729 2503630.2 9
204.0808 88513110 335
205.0887 1559000.5 5
206.0965 19327119.8 73
207.0804 20774170.7 78
219.104 926163.1 3
222.0913 10960449 41
232.0756 263173814.5 999
233.0834 2985580.3 11
234.1276 1650401.1 6
235.0753 6083745 23
235.1115 10789315.5 40
250.0862 15956961.3 60
263.1066 63713953.3 241
268.0966 605329.8 2
278.1177 823715.2 3
296.128 509317.9 1
//
