ACCESSION: MSBNK-Eawag-EQ316805
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1970000000-eb9f91631ba3a0630896
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.64
53.0388 C4H5+ 1 53.0386 4.59
65.0387 C5H5+ 1 65.0386 1.44
75.0228 C6H3+ 1 75.0229 -1.29
77.0385 C6H5+ 1 77.0386 -0.86
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.14
89.0384 C7H5+ 1 89.0386 -1.76
91.0542 C7H7+ 1 91.0542 -0.62
95.0491 C6H7O+ 1 95.0491 -0.64
101.0385 C8H5+ 1 101.0386 -0.66
103.0542 C8H7+ 1 103.0542 0.03
104.0494 C7H6N+ 1 104.0495 -0.44
105.0334 C7H5O+ 1 105.0335 -0.49
105.0446 C6H5N2+ 1 105.0447 -0.9
115.0541 C9H7+ 1 115.0542 -1.45
116.0494 C8H6N+ 1 116.0495 -0.48
117.0573 C8H7N+ 1 117.0573 0.17
119.0492 C8H7O+ 1 119.0491 0.16
126.0338 C9H4N+ 1 126.0338 0.04
127.0538 C10H7+ 1 127.0542 -3.36
128.0493 C9H6N+ 1 128.0495 -1.06
128.062 C10H8+ 1 128.0621 -0.48
129.0446 C8H5N2+ 1 129.0447 -0.89
130.0288 C8H4NO+ 1 130.0287 0.46
130.0402 C7H4N3+ 1 130.04 1.36
139.0539 C11H7+ 1 139.0542 -2.13
145.065 C10H9O+ 1 145.0648 1.51
146.0599 C9H8NO+ 1 146.06 -0.76
150.0465 C12H6+ 1 150.0464 0.92
151.0541 C12H7+ 1 151.0542 -0.51
152.062 C12H8+ 1 152.0621 -0.47
153.07 C12H9+ 1 153.0699 0.67
155.0601 C10H7N2+ 1 155.0604 -1.51
164.0618 C13H8+ 1 164.0621 -1.35
165.0698 C13H9+ 1 165.0699 -0.53
166.0776 C13H10+ 1 166.0777 -0.37
167.073 C12H9N+ 1 167.073 0.3
167.0854 C13H11+ 1 167.0855 -1.06
169.0647 C12H9O+ 1 169.0648 -0.66
175.0542 C14H7+ 1 175.0542 -0.1
176.062 C14H8+ 1 176.0621 -0.52
177.0572 C13H7N+ 1 177.0573 -0.4
177.0697 C14H9+ 1 177.0699 -0.83
178.0776 C14H10+ 1 178.0777 -0.57
179.0603 C12H7N2+ 1 179.0604 -0.53
179.073 C13H9N+ 1 179.073 0.44
179.0853 C14H11+ 1 179.0855 -1.49
181.0649 C13H9O+ 1 181.0648 0.6
189.0698 C15H9+ 1 189.0699 -0.35
190.065 C14H8N+ 1 190.0651 -0.45
190.0775 C15H10+ 1 190.0777 -1.11
191.0854 C15H11+ 1 191.0855 -0.77
192.0803 C14H10N+ 1 192.0808 -2.37
192.0939 C15H12+ 1 192.0934 3.06
193.0648 C14H9O+ 1 193.0648 0.04
193.0885 C14H11N+ 1 193.0886 -0.31
194.06 C13H8NO+ 1 194.06 -0.31
194.0727 C14H10O+ 1 194.0726 0.64
194.0962 C14H12N+ 1 194.0964 -1.32
195.0805 C14H11O+ 1 195.0804 0.15
196.0759 C13H10NO+ 1 196.0757 1.27
201.057 C15H7N+ 1 201.0573 -1.3
202.0651 C15H8N+ 1 202.0651 -0.37
203.0728 C15H9N+ 1 203.073 -0.69
204.0807 C15H10N+ 1 204.0808 -0.47
205.0648 C15H9O+ 1 205.0648 -0.2
205.076 C14H9N2+ 1 205.076 -0.22
205.0883 C15H11N+ 1 205.0886 -1.42
205.0966 C11H13N2O2+ 1 205.0972 -2.95
206.0961 C15H12N+ 1 206.0964 -1.77
207.0804 C15H11O+ 1 207.0804 -0.39
217.0885 C16H11N+ 1 217.0886 -0.23
218.0964 C16H12N+ 1 218.0964 -0.07
219.1037 C16H13N+ 1 219.1043 -2.56
220.0756 C15H10NO+ 1 220.0757 -0.37
222.0917 C15H12NO+ 1 222.0913 1.84
232.0757 C16H10NO+ 1 232.0757 0.13
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
51.023 424270.4 3
53.0388 1015375.7 7
65.0387 154204.9 1
75.0228 1745188.1 13
77.0385 9923565.3 76
79.0542 138268.6 1
81.0335 658445.7 5
89.0384 579157 4
91.0542 1760733.1 13
95.0491 19076941.3 147
101.0385 1277135.4 9
103.0542 1521187.2 11
104.0494 3407150.2 26
105.0334 35834933.6 277
105.0446 13387619.1 103
115.0541 547325.1 4
116.0494 1299436 10
117.0573 782867 6
119.0492 1566103.6 12
126.0338 165216.4 1
127.0538 238396.3 1
128.0493 5249123 40
128.062 350614.1 2
129.0446 3568038.6 27
130.0288 537296.2 4
130.0402 905713.9 7
139.0539 184685.4 1
145.065 185032.6 1
146.0599 2033661 15
150.0465 254436 1
151.0541 7709384.3 59
152.062 3600965.5 27
153.07 1359305.8 10
155.0601 198341.6 1
164.0618 618219.3 4
165.0698 9714366.5 75
166.0776 923932.5 7
167.073 738979.3 5
167.0854 650029.6 5
169.0647 15017567.4 116
175.0542 1454109.5 11
176.062 84071207.5 650
177.0572 2086659.8 16
177.0697 40646077.7 314
178.0776 37747411.8 292
179.0603 4617607.3 35
179.073 1154792.7 8
179.0853 5534977.4 42
181.0649 875886 6
189.0698 2179681.2 16
190.065 1292556.5 10
190.0775 2688725.7 20
191.0854 10750549.2 83
192.0803 1445292 11
192.0939 136594.2 1
193.0648 1278364.6 9
193.0885 3818015.4 29
194.06 166492.6 1
194.0727 141160.4 1
194.0962 493613.5 3
195.0805 1285273.5 9
196.0759 1115031 8
201.057 3126392.2 24
202.0651 6337998.8 49
203.0728 129032098.8 999
204.0807 84988688.4 658
205.0648 578291.7 4
205.076 2506104.8 19
205.0883 1194235.4 9
205.0966 156929.8 1
206.0961 947231.8 7
207.0804 18833930.2 145
217.0885 209486.7 1
218.0964 240777.3 1
219.1037 189717.9 1
220.0756 5758314.1 44
222.0917 192558.7 1
232.0757 4658148.4 36
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