ACCESSION: MSBNK-Eawag-EQ316803
RECORD_TITLE: 4,5-dihydro-5,5-diphenyl-1,2-oxazole-3-carboxylic acid, ethyl ester; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0zgi-0390000000-e20042d57b8909835761
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.37
77.0384 C6H5+ 1 77.0386 -2.03
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.54
103.0542 C8H7+ 1 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 0.33
105.0335 C7H5O+ 1 105.0335 -0.3
116.0493 C8H6N+ 1 116.0495 -1.51
128.0494 C9H6N+ 1 128.0495 -0.36
130.0288 C8H4NO+ 1 130.0287 0.54
146.06 C9H8NO+ 1 146.06 -0.07
151.0535 C12H7+ 1 151.0542 -4.74
153.0697 C12H9+ 1 153.0699 -1.29
165.0697 C13H9+ 1 165.0699 -1.01
166.0777 C13H10+ 1 166.0777 -0.13
167.0854 C13H11+ 1 167.0855 -0.94
169.0646 C12H9O+ 1 169.0648 -1.01
176.062 C14H8+ 1 176.0621 -0.35
177.0698 C14H9+ 1 177.0699 -0.55
178.0649 C13H8N+ 1 178.0651 -1.44
178.0776 C14H10+ 1 178.0777 -0.46
179.0729 C13H9N+ 1 179.073 -0.34
179.0854 C14H11+ 1 179.0855 -0.65
180.0809 C13H10N+ 1 180.0808 0.69
181.0649 C13H9O+ 1 181.0648 0.49
183.0804 C13H11O+ 1 183.0804 -0.28
191.0855 C15H11+ 1 191.0855 -0.4
192.0935 C15H12+ 1 192.0934 0.62
193.0887 C14H11N+ 1 193.0886 0.51
194.0964 C14H12N+ 1 194.0964 -0.34
195.0802 C14H11O+ 1 195.0804 -1.08
196.0761 C13H10NO+ 1 196.0757 2.09
201.0564 C15H7N+ 1 201.0573 -4.38
202.0649 C15H8N+ 1 202.0651 -1.07
202.0775 C16H10+ 1 202.0777 -1
203.073 C15H9N+ 1 203.073 0.09
204.0808 C15H10N+ 1 204.0808 0.02
205.0648 C15H9O+ 1 205.0648 -0.15
205.076 C14H9N2+ 1 205.076 -0.07
205.0884 C15H11N+ 1 205.0886 -0.93
206.0964 C15H12N+ 1 206.0964 -0.22
207.0803 C15H11O+ 1 207.0804 -0.54
219.1041 C16H13N+ 1 219.1043 -0.55
220.0761 C15H10NO+ 1 220.0757 2
222.0913 C15H12NO+ 1 222.0913 -0.18
232.0756 C16H10NO+ 1 232.0757 -0.17
233.0837 C16H11NO+ 1 233.0835 0.62
235.0753 C16H11O2+ 1 235.0754 -0.37
235.1115 C17H15O+ 1 235.1117 -1.2
250.0864 C16H12NO2+ 1 250.0863 0.54
263.1064 C18H15O2+ 1 263.1067 -0.78
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
70.0651 637025.2 3
77.0384 2365752.9 11
91.0542 292787.4 1
95.0491 3610688.1 17
103.0542 1994924.4 9
104.0495 2850086.4 13
105.0335 77862051.5 382
116.0493 521138.9 2
128.0494 3188718.5 15
130.0288 1979326.4 9
146.06 2159416.3 10
151.0535 246687.3 1
153.0697 289205.2 1
165.0697 3511523.3 17
166.0777 1311574.8 6
167.0854 868508.4 4
169.0646 249476.8 1
176.062 4773294.4 23
177.0698 15426986.8 75
178.0649 938600.7 4
178.0776 5968161.3 29
179.0729 267414.3 1
179.0854 4043919.7 19
180.0809 294589 1
181.0649 525353.6 2
183.0804 4376064.7 21
191.0855 26858477.7 131
192.0935 269255.8 1
193.0887 1878122.4 9
194.0964 3609723.4 17
195.0802 1357382.4 6
196.0761 290386.8 1
201.0564 289954.7 1
202.0649 937394 4
202.0775 215320.3 1
203.073 21945769.9 107
204.0808 203524167.3 999
205.0648 949545.9 4
205.076 2234209.2 10
205.0884 4969138.2 24
206.0964 12627193.6 61
207.0803 50654473.8 248
219.1041 1065214.2 5
220.0761 968752.9 4
222.0913 3766173.4 18
232.0756 126246659.6 619
233.0837 2290417.2 11
235.0753 8558650.5 42
235.1115 2752794.5 13
250.0864 766240.9 3
263.1064 4132410 20
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