ACCESSION: MSBNK-LCSB-LU026404
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 264
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6950
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6945
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Besonprodil
CH$NAME: 6-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethylsulfinyl]-3H-1,3-benzoxazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H23FN2O3S
CH$EXACT_MASS: 402.1413
CH$SMILES: FC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1
CH$IUPAC: InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
CH$LINK: CAS
253450-09-8
CH$LINK: KEGG
D03100
CH$LINK: PUBCHEM
CID:156328
CH$LINK: INCHIKEY
FCBQJNCAKZSIAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
137662
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.242 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 403.1486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13664055
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0avi-9630000000-149e95414bb429367e66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 0.16
54.0463 C4H6+ 1 54.0464 -1.59
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.38
57.0573 C3H7N+ 1 57.0573 0.46
58.0651 C3H8N+ 1 58.0651 0.34
65.0385 C5H5+ 1 65.0386 -1.01
67.0542 C5H7+ 1 67.0542 -0.08
68.0495 C4H6N+ 1 68.0495 0.02
69.0573 C4H7N+ 1 69.0573 -0.24
70.0651 C4H8N+ 1 70.0651 -0.39
72.0808 C4H10N+ 1 72.0808 -0.12
79.0541 C6H7+ 1 79.0542 -1.05
80.0494 C5H6N+ 2 80.0495 -0.45
81.0699 C6H9+ 2 81.0699 0.6
82.0651 C5H8N+ 2 82.0651 0.14
83.0291 C5H4F+ 1 83.0292 -0.14
83.0729 C5H9N+ 2 83.073 -0.46
84.0808 C5H10N+ 2 84.0808 0.24
92.0497 C6H6N+ 3 92.0495 2.62
93.0697 C7H9+ 2 93.0699 -1.44
94.0651 C6H8N+ 3 94.0651 -0.24
95.073 C6H9N+ 3 95.073 0.28
96.0808 C6H10N+ 3 96.0808 -0.01
97.0886 C6H11N+ 3 97.0886 0.33
98.0965 C6H12N+ 3 98.0964 0.44
100.0756 C5H10NO+ 2 100.0757 -0.94
103.0542 C8H7+ 3 103.0542 -0.19
108.0808 C7H10N+ 3 108.0808 0.39
109.0448 C7H6F+ 1 109.0448 0.39
110.0964 C7H12N+ 3 110.0964 0.04
111.1043 C7H13N+ 3 111.1043 0.22
112.112 C7H14N+ 3 112.1121 -0.29
115.0542 C9H7+ 3 115.0542 -0.23
120.0444 C7H6NO+ 2 120.0444 0.37
121.0447 C8H6F+ 3 121.0448 -0.72
122.006 C6H4NS+ 2 122.0059 0.91
123.0604 C8H8F+ 3 123.0605 -0.14
124.1121 C8H14N+ 3 124.1121 -0.2
128.0621 C10H8+ 3 128.0621 0.17
129.0699 C10H9+ 3 129.0699 -0.16
133.0447 C9H6F+ 3 133.0448 -0.59
134.0527 C9H7F+ 3 134.0526 0.23
135.0605 C9H8F+ 3 135.0605 0.03
136.0394 C7H6NO2+ 2 136.0393 0.49
136.0683 C9H9F+ 3 136.0683 0.39
137.0054 C7H5OS+ 3 137.0056 -1.48
143.0853 C11H11+ 4 143.0855 -1.37
146.0524 C10H7F+ 3 146.0526 -1.35
147.0605 C10H8F+ 3 147.0605 0.02
148.0683 C10H9F+ 3 148.0683 0.15
149.0762 C10H10F+ 3 149.0761 0.47
150.0713 C9H9FN+ 3 150.0714 -0.41
152.0164 C7H6NOS+ 3 152.0165 -0.16
160.0683 C11H9F+ 3 160.0683 0.05
161.0761 C11H10F+ 3 161.0761 -0.21
163.0917 C11H12F+ 3 163.0918 -0.08
164.0871 C10H11FN+ 3 164.087 0.42
165.9959 C7H4NO2S+ 3 165.9957 1.25
175.0919 C12H12F+ 3 175.0918 0.55
180.0113 C8H6NO2S+ 4 180.0114 -0.32
181.9911 C7H4NO3S+ 2 181.9906 2.7
191.1099 C9H19O2S+ 4 191.11 -0.57
192.1183 C12H15FN+ 4 192.1183 0.2
193.0193 C9H7NO2S+ 4 193.0192 0.43
193.1264 C12H16FN+ 3 193.1261 1.65
194.1339 C12H17FN+ 4 194.134 -0.46
206.134 C13H17FN+ 4 206.134 0.3
220.1496 C14H19FN+ 3 220.1496 0.06
236.1442 C11H24O3S+ 5 236.1441 0.55
238.16 C14H21FNO+ 3 238.1602 -0.86
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
54.0338 10471.1 4
54.0463 3075.3 1
55.0542 33995.7 14
56.0495 617886.9 268
57.0573 17250.1 7
58.0651 466642.7 202
65.0385 3155.1 1
67.0542 60782.5 26
68.0495 251166.5 109
69.0573 2298910.8 999
70.0651 633218.6 275
72.0808 45829.9 19
79.0541 13221.7 5
80.0494 7841.4 3
81.0699 26383.3 11
82.0651 309540.2 134
83.0291 5101.4 2
83.0729 48293.8 20
84.0808 679535.7 295
92.0497 3250.1 1
93.0697 2944.1 1
94.0651 5297.7 2
95.073 16978.9 7
96.0808 294837.5 128
97.0886 196570.2 85
98.0965 10081.8 4
100.0756 15307.9 6
103.0542 4454.2 1
108.0808 20429.1 8
109.0448 1785910.4 776
110.0964 133201.5 57
111.1043 81550 35
112.112 43354.3 18
115.0542 19601.5 8
120.0444 9247.9 4
121.0447 11066.6 4
122.006 13237.2 5
123.0604 68138.6 29
124.1121 26852.6 11
128.0621 36057.6 15
129.0699 13389.1 5
133.0447 28353.2 12
134.0527 4115.3 1
135.0605 370290.5 160
136.0394 145533.3 63
136.0683 51581.6 22
137.0054 3365.7 1
143.0853 5507.2 2
146.0524 6397.8 2
147.0605 136186.9 59
148.0683 274437.7 119
149.0762 148197.6 64
150.0713 10511.1 4
152.0164 10068.5 4
160.0683 5406.1 2
161.0761 16758.5 7
163.0917 89280.2 38
164.0871 12401.9 5
165.9959 19767.7 8
175.0919 6220.9 2
180.0113 19304.9 8
181.9911 16075.2 6
191.1099 5756.7 2
192.1183 347828.5 151
193.0193 5068.8 2
193.1264 26705.6 11
194.1339 7040.3 3
206.134 1010180.2 438
220.1496 1625794.6 706
236.1442 4526.6 1
238.16 4724 2
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