ACCESSION: MSBNK-LCSB-LU026406
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 90; 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 6916
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6915
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9641677.25
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: splash10-0a4i-8900000000-d34620e50383b7da6d64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.84
53.0386 C4H5+ 1 53.0386 0.39
54.0339 C3H4N+ 1 54.0338 0.72
54.0464 C4H6+ 1 54.0464 0.6
55.0417 C3H5N+ 1 55.0417 1.41
55.0543 C4H7+ 1 55.0542 0.53
56.0495 C3H6N+ 1 56.0495 0.58
57.0135 C3H2F+ 1 57.0135 0.37
57.0573 C3H7N+ 1 57.0573 0.39
58.0651 C3H8N+ 1 58.0651 0.21
65.0386 C5H5+ 1 65.0386 0.17
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.19
68.0495 C4H6N+ 1 68.0495 -0.09
69.0573 C4H7N+ 1 69.0573 -0.24
70.0651 C4H8N+ 1 70.0651 -0.17
72.0808 C4H10N+ 1 72.0808 0.73
78.0339 C5H4N+ 2 78.0338 0.6
79.0542 C6H7+ 2 79.0542 0.01
80.0494 C5H6N+ 2 80.0495 -0.35
81.0574 C5H7N+ 2 81.0573 0.72
81.0699 C6H9+ 2 81.0699 0.5
82.0651 C5H8N+ 2 82.0651 0.23
83.0291 C5H4F+ 1 83.0292 -0.23
83.0729 C5H9N+ 2 83.073 -0.18
84.0808 C5H10N+ 2 84.0808 0.42
89.0386 C7H5+ 2 89.0386 0.29
91.0542 C7H7+ 2 91.0542 -0.51
92.0494 C6H6N+ 3 92.0495 -0.37
94.0651 C6H8N+ 3 94.0651 -0.15
94.9951 C5H3S+ 2 94.995 1.12
95.0729 C6H9N+ 3 95.073 -0.68
96.0808 C6H10N+ 3 96.0808 0.23
97.0887 C6H11N+ 3 97.0886 1.12
98.0964 C6H12N+ 3 98.0964 -0.26
103.0542 C8H7+ 3 103.0542 0.03
108.0444 C6H6NO+ 2 108.0444 -0.16
108.0809 C7H10N+ 3 108.0808 1.24
109.0449 C7H6F+ 1 109.0448 0.46
110.0964 C7H12N+ 3 110.0964 -0.23
111.1041 C7H13N+ 3 111.1043 -1.36
112.1119 C7H14N+ 3 112.1121 -1.52
115.0543 C9H7+ 3 115.0542 0.44
121.0448 C8H6F+ 3 121.0448 0.1
122.0058 C6H4NS+ 2 122.0059 -0.59
123.0605 C8H8F+ 3 123.0605 0.17
128.0621 C10H8+ 3 128.0621 0.53
129.0699 C10H9+ 3 129.0699 0.55
133.0448 C9H6F+ 3 133.0448 0.21
134.0528 C9H7F+ 3 134.0526 1.03
135.0605 C9H8F+ 3 135.0605 0.25
136.0394 C7H6NO2+ 2 136.0393 0.71
136.0683 C9H9F+ 3 136.0683 0.16
143.0856 C11H11+ 4 143.0855 0.44
145.0648 C10H9O+ 3 145.0648 0.22
146.0526 C10H7F+ 3 146.0526 -0.1
147.0605 C10H8F+ 3 147.0605 0.13
148.0683 C10H9F+ 3 148.0683 0.15
149.0762 C10H10F+ 3 149.0761 0.67
150.0713 C9H9FN+ 3 150.0714 -0.41
153.9957 C6H4NO2S+ 3 153.9957 0.13
155.0602 C10H7N2+ 3 155.0604 -0.83
161.0761 C11H10F+ 3 161.0761 -0.12
163.0916 C11H12F+ 3 163.0918 -1.11
164.087 C10H11FN+ 3 164.087 0.05
175.0917 C12H12F+ 3 175.0918 -0.06
181.9907 C7H4NO3S+ 2 181.9906 0.27
192.1183 C12H15FN+ 4 192.1183 0.2
206.134 C13H17FN+ 4 206.134 0.37
220.1496 C14H19FN+ 3 220.1496 -0.15
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
53.0022 7259.1 2
53.0386 10023.7 3
54.0339 32498.9 10
54.0464 8903.3 2
55.0417 6184.1 1
55.0543 58860.8 18
56.0495 671982.2 214
57.0135 6999.4 2
57.0573 25337.7 8
58.0651 169584.6 54
65.0386 25105.8 8
67.0416 13794.2 4
67.0542 71786.7 22
68.0495 484317.5 154
69.0573 1208394 386
70.0651 437065.8 139
72.0808 15813.5 5
78.0339 3707.4 1
79.0542 26627.4 8
80.0494 42639.4 13
81.0574 14281.3 4
81.0699 12984.5 4
82.0651 369288.9 118
83.0291 115805 37
83.0729 40926 13
84.0808 148060.8 47
89.0386 11852.5 3
91.0542 4973.6 1
92.0494 6946.3 2
94.0651 27686 8
94.9951 6273.6 2
95.0729 11245.3 3
96.0808 366006.6 117
97.0887 21886.7 6
98.0964 4030.6 1
103.0542 48818.9 15
108.0444 12704.1 4
108.0809 7472.5 2
109.0449 3123631.2 999
110.0964 50350.9 16
111.1041 12240.8 3
112.1119 3371.3 1
115.0543 153302.2 49
121.0448 26995.2 8
122.0058 9386.7 3
123.0605 67857 21
128.0621 58392.8 18
129.0699 27062.7 8
133.0448 135705 43
134.0528 29801.9 9
135.0605 251946.2 80
136.0394 48688.2 15
136.0683 19546.2 6
143.0856 4540.7 1
145.0648 19121.9 6
146.0526 33006 10
147.0605 243252.9 77
148.0683 55618.5 17
149.0762 52137.6 16
150.0713 16706.1 5
153.9957 3735 1
155.0602 18577 5
161.0761 10977 3
163.0916 18860 6
164.087 8737.5 2
175.0917 3178.7 1
181.9907 3976.5 1
192.1183 83043 26
206.134 21520.8 6
220.1496 14056.5 4
//
