ACCESSION: MSBNK-Eawag-EQ316806
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0ufr-1950000000-0cd01f1d0fcb1e189e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 4.02
65.0386 C5H5+ 1 65.0386 0.67
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.6
79.0543 C6H7+ 1 79.0542 1.18
81.0335 C5H5O+ 1 81.0335 0.48
89.0385 C7H5+ 1 89.0386 -1.2
91.0542 C7H7+ 1 91.0542 -0.73
95.0491 C6H7O+ 1 95.0491 -0.43
101.0386 C8H5+ 1 101.0386 -0.26
103.0541 C8H7+ 1 103.0542 -1.13
104.0495 C7H6N+ 1 104.0495 -0.05
105.0335 C7H5O+ 1 105.0335 -0.11
105.0447 C6H5N2+ 1 105.0447 -0.33
115.0542 C9H7+ 1 115.0542 -0.67
116.0493 C8H6N+ 1 116.0495 -1.25
117.0572 C8H7N+ 1 117.0573 -0.77
119.0491 C8H7O+ 1 119.0491 -0.35
120.0445 C7H6NO+ 1 120.0444 0.83
126.0335 C9H4N+ 1 126.0338 -2.58
127.0541 C10H7+ 1 127.0542 -0.68
128.0494 C9H6N+ 1 128.0495 -0.43
128.0621 C10H8+ 1 128.0621 0.14
129.0447 C8H5N2+ 1 129.0447 -0.5
130.04 C7H4N3+ 1 130.04 0.2
139.0538 C11H7+ 1 139.0542 -3
144.0441 C9H6NO+ 1 144.0444 -2.01
145.0647 C10H9O+ 1 145.0648 -0.42
146.0601 C9H8NO+ 1 146.06 0.48
150.0463 C12H6+ 1 150.0464 -0.41
151.0541 C12H7+ 1 151.0542 -0.51
152.062 C12H8+ 1 152.0621 -0.6
153.0698 C12H9+ 1 153.0699 -0.5
155.0602 C10H7N2+ 1 155.0604 -0.87
164.0618 C13H8+ 1 164.0621 -1.35
165.0698 C13H9+ 1 165.0699 -0.28
166.0776 C13H10+ 1 166.0777 -0.91
167.0727 C12H9N+ 1 167.073 -1.32
169.0647 C12H9O+ 1 169.0648 -0.54
175.0542 C14H7+ 1 175.0542 0.02
176.062 C14H8+ 1 176.0621 -0.35
177.0575 C13H7N+ 1 177.0573 1.13
177.0697 C14H9+ 1 177.0699 -1.17
178.0649 C13H8N+ 1 178.0651 -1.38
178.0776 C14H10+ 1 178.0777 -0.85
179.0602 C12H7N2+ 1 179.0604 -0.7
179.0721 C13H9N+ 1 179.073 -4.81
179.0854 C14H11+ 1 179.0855 -0.76
180.0809 C13H10N+ 1 180.0808 0.47
181.0642 C13H9O+ 1 181.0648 -3.38
189.0698 C15H9+ 1 189.0699 -0.19
190.0649 C14H8N+ 1 190.0651 -1.13
190.0776 C15H10+ 1 190.0777 -0.48
191.0854 C15H11+ 1 191.0855 -0.61
192.0805 C14H10N+ 1 192.0808 -1.59
193.0649 C14H9O+ 1 193.0648 0.56
193.0884 C14H11N+ 1 193.0886 -1.09
194.0598 C13H8NO+ 1 194.06 -1.08
194.0727 C14H10O+ 1 194.0726 0.17
195.0804 C14H11O+ 1 195.0804 -0.31
196.0756 C13H10NO+ 1 196.0757 -0.56
201.0572 C15H7N+ 1 201.0573 -0.4
202.0651 C15H8N+ 1 202.0651 -0.08
203.0728 C15H9N+ 1 203.073 -0.55
204.0807 C15H10N+ 1 204.0808 -0.18
205.0653 C15H9O+ 1 205.0648 2.72
205.0759 C14H9N2+ 1 205.076 -0.8
205.0886 C15H11N+ 1 205.0886 -0.2
206.0962 C15H12N+ 1 206.0964 -0.85
207.0805 C15H11O+ 1 207.0804 0.04
217.0885 C16H11N+ 1 217.0886 -0.6
218.0962 C16H12N+ 1 218.0964 -1.13
220.0757 C15H10NO+ 1 220.0757 0
232.0757 C16H10NO+ 1 232.0757 -0.04
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
53.0388 1033114.8 9
65.0386 656953.7 6
75.0229 4081520.3 39
77.0385 12864916.7 124
79.0543 108662.4 1
81.0335 802643.6 7
89.0385 1314345.3 12
91.0542 2031883.2 19
95.0491 20386218.3 196
101.0386 1571861.2 15
103.0541 894523.2 8
104.0495 2586770.1 24
105.0335 14544911.1 140
105.0447 14436302.4 139
115.0542 518299.1 5
116.0493 977932.2 9
117.0572 603008.5 5
119.0491 1165395.2 11
120.0445 151178.6 1
126.0335 161837.8 1
127.0541 243058.3 2
128.0494 3119895.6 30
128.0621 641841.3 6
129.0447 4129179.4 39
130.04 749650.9 7
139.0538 283334.9 2
144.0441 114374.9 1
145.0647 269689.9 2
146.0601 660916 6
150.0463 2378986.9 22
151.0541 13510090.1 130
152.062 9122435.2 88
153.0698 1140268.4 11
155.0602 1195548.9 11
164.0618 614352.3 5
165.0698 11558777.4 111
166.0776 585701.4 5
167.0727 1281632.4 12
169.0647 27273729.8 263
175.0542 2083534.4 20
176.062 95475749.3 921
177.0575 7696223.3 74
177.0697 16600430.3 160
178.0649 2886771.9 27
178.0776 43678238.6 421
179.0602 8287448.7 79
179.0721 1231703.5 11
179.0854 2463741.7 23
180.0809 214243.3 2
181.0642 348655.7 3
189.0698 3608452.3 34
190.0649 1192879.3 11
190.0776 2409041.1 23
191.0854 3748109.8 36
192.0805 1912944.1 18
193.0649 2394982.8 23
193.0884 2205657.7 21
194.0598 697313.5 6
194.0727 141958 1
195.0804 536559.9 5
196.0756 529495.7 5
201.0572 5419539 52
202.0651 11460345.6 110
203.0728 103531593.1 999
204.0807 41605015.8 401
205.0653 269373.6 2
205.0759 1026634.5 9
205.0886 224614 2
206.0962 196848.4 1
207.0805 3852223.2 37
217.0885 239692.7 2
218.0962 177888.1 1
220.0757 9125738.3 88
232.0757 1407717.8 13
//
