ACCESSION: MSBNK-Eawag-EQ316804
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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: splash10-0udi-0690000000-3741ac007536ca35aef7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.78
70.0652 C4H8N+ 1 70.0651 0.35
75.0229 C6H3+ 1 75.0229 0.18
77.0385 C6H5+ 1 77.0386 -0.47
81.0335 C5H5O+ 1 81.0335 0.23
91.0541 C7H7+ 1 91.0542 -1.5
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 -0.16
104.0495 C7H6N+ 1 104.0495 0.14
105.0335 C7H5O+ 1 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.71
116.0494 C8H6N+ 1 116.0495 -0.74
128.0494 C9H6N+ 1 128.0495 -0.67
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0288 C8H4NO+ 1 130.0287 0.61
146.06 C9H8NO+ 1 146.06 -0.14
151.0544 C12H7+ 1 151.0542 0.95
152.062 C12H8+ 1 152.0621 -0.34
153.0696 C12H9+ 1 153.0699 -1.74
164.0621 C13H8+ 1 164.0621 0.29
165.0698 C13H9+ 1 165.0699 -0.53
166.0777 C13H10+ 1 166.0777 0.23
167.0856 C13H11+ 1 167.0855 0.14
169.0647 C12H9O+ 1 169.0648 -0.6
175.0538 C14H7+ 1 175.0542 -2.67
176.062 C14H8+ 1 176.0621 -0.29
177.0698 C14H9+ 1 177.0699 -0.49
178.0658 C13H8N+ 1 178.0651 3.67
178.0776 C14H10+ 1 178.0777 -0.85
179.0604 C12H7N2+ 1 179.0604 -0.03
179.0729 C13H9N+ 1 179.073 -0.34
179.0854 C14H11+ 1 179.0855 -0.54
180.0808 C13H10N+ 1 180.0808 0.13
181.0647 C13H9O+ 1 181.0648 -0.61
189.0698 C15H9+ 1 189.0699 -0.56
190.0651 C14H8N+ 1 190.0651 -0.24
190.0774 C15H10+ 1 190.0777 -1.59
191.0855 C15H11+ 1 191.0855 -0.24
192.0805 C14H10N+ 1 192.0808 -1.33
192.0935 C15H12+ 1 192.0934 0.56
193.0886 C14H11N+ 1 193.0886 -0.11
194.0964 C14H12N+ 1 194.0964 -0.03
195.0806 C14H11O+ 1 195.0804 0.97
196.0759 C13H10NO+ 1 196.0757 1.27
201.0569 C15H7N+ 1 201.0573 -2.04
202.0652 C15H8N+ 1 202.0651 0.17
203.0729 C15H9N+ 1 203.073 -0.1
204.0807 C15H10N+ 1 204.0808 -0.13
205.0647 C15H9O+ 1 205.0648 -0.3
205.0759 C14H9N2+ 1 205.076 -0.41
205.0884 C15H11N+ 1 205.0886 -0.88
205.0966 C11H13N2O2+ 1 205.0972 -2.95
206.0963 C15H12N+ 1 206.0964 -0.42
207.0804 C15H11O+ 1 207.0804 -0.44
218.0962 C16H12N+ 1 218.0964 -1.22
219.104 C16H13N+ 1 219.1043 -1.33
220.0758 C15H10NO+ 1 220.0757 0.41
222.0913 C15H12NO+ 1 222.0913 -0.36
232.0757 C16H10NO+ 1 232.0757 -0.13
233.0832 C16H11NO+ 1 233.0835 -1.35
235.0754 C16H11O2+ 1 235.0754 0.1
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
53.0388 258095 1
70.0652 223702.6 1
75.0229 187273 1
77.0385 5275426 29
81.0335 234626.3 1
91.0541 1343159.9 7
95.0491 10353079.4 56
103.0542 1638851.8 9
104.0495 3432586.3 18
105.0335 62024266 341
105.0447 6584513.6 36
116.0494 745992.5 4
128.0494 5866463.4 32
129.0446 1172963.1 6
130.0288 1758854.5 9
146.06 2217633.7 12
151.0544 1963740.7 10
152.062 1231026.1 6
153.0696 1646071.6 9
164.0621 504534.2 2
165.0698 5781136.5 31
166.0777 643852.8 3
167.0856 1322762.1 7
169.0647 4060835.7 22
175.0538 272165.3 1
176.062 36929418.2 203
177.0698 50280632.3 276
178.0658 3821275.5 21
178.0776 18209565.8 100
179.0604 870706.3 4
179.0729 1115576.1 6
179.0854 6248083.2 34
180.0808 288934.4 1
181.0647 1578574.2 8
189.0698 594776.7 3
190.0651 627651.7 3
190.0774 894153.8 4
191.0855 18025003.5 99
192.0805 246927.7 1
192.0935 194552 1
193.0886 3745058.9 20
194.0964 2036602.7 11
195.0806 1680715 9
196.0759 1565127 8
201.0569 742964.8 4
202.0652 3684021.3 20
203.0729 84687999.3 465
204.0807 181561762.1 999
205.0647 1067816.4 5
205.0759 4384952 24
205.0884 4361902.8 24
205.0966 286623.1 1
206.0963 4698159.2 25
207.0804 44228728.9 243
218.0962 594863.7 3
219.104 457843 2
220.0758 3213793.6 17
222.0913 1249319 6
232.0757 24359710 134
233.0832 548062.9 3
235.0754 1894083.8 10
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