ACCESSION: MSBNK-LCSB-LU026405
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 75; 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 6924
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6919
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 11501389.5
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: splash10-0aor-9700000000-00640d85bd6848ac6485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.48
53.0386 C4H5+ 1 53.0386 0.82
54.0338 C3H4N+ 1 54.0338 0.3
54.0465 C4H6+ 1 54.0464 1.16
55.0418 C3H5N+ 1 55.0417 2.66
55.0543 C4H7+ 1 55.0542 0.81
56.0495 C3H6N+ 1 56.0495 0.38
57.0136 C3H2F+ 1 57.0135 1.78
57.0573 C3H7N+ 1 57.0573 0.12
58.0651 C3H8N+ 1 58.0651 0.27
65.0385 C5H5+ 1 65.0386 -1.48
67.0415 C4H5N+ 1 67.0417 -2.43
67.0542 C5H7+ 1 67.0542 -0.3
68.0495 C4H6N+ 1 68.0495 -0.2
69.0573 C4H7N+ 1 69.0573 -0.24
70.0651 C4H8N+ 1 70.0651 -0.39
72.0808 C4H10N+ 1 72.0808 -0.33
79.0542 C6H7+ 1 79.0542 -0.86
80.0495 C5H6N+ 2 80.0495 0.6
81.0698 C6H9+ 2 81.0699 -0.34
82.0651 C5H8N+ 2 82.0651 0.05
83.0292 C5H4F+ 1 83.0292 0.04
83.0729 C5H9N+ 2 83.073 -0.64
84.0808 C5H10N+ 2 84.0808 0.33
89.0387 C7H5+ 2 89.0386 1.49
91.0542 C7H7+ 2 91.0542 -0.76
93.0698 C7H9+ 2 93.0699 -0.86
94.0651 C6H8N+ 3 94.0651 -0.07
94.995 C5H3S+ 2 94.995 -0.4
95.073 C6H9N+ 3 95.073 0.68
96.0808 C6H10N+ 3 96.0808 -0.01
97.0886 C6H11N+ 3 97.0886 0.18
98.0964 C6H12N+ 3 98.0964 0.13
100.0756 C5H10NO+ 2 100.0757 -0.71
103.0542 C8H7+ 3 103.0542 -0.12
108.0445 C6H6NO+ 2 108.0444 1.04
108.0808 C7H10N+ 3 108.0808 -0.17
109.0449 C7H6F+ 1 109.0448 0.46
110.0964 C7H12N+ 3 110.0964 -0.23
111.0443 C6H7O2+ 2 111.0441 2.06
111.1043 C7H13N+ 3 111.1043 0.28
112.112 C7H14N+ 3 112.1121 -0.43
115.0543 C9H7+ 3 115.0542 0.24
120.0445 C7H6NO+ 2 120.0444 0.69
121.0449 C8H6F+ 2 121.0448 0.73
122.006 C6H4NS+ 2 122.0059 0.85
123.0605 C8H8F+ 3 123.0605 0.29
124.1121 C8H14N+ 3 124.1121 0.42
128.062 C10H8+ 3 128.0621 -0.42
129.0698 C10H9+ 3 129.0699 -0.63
133.0449 C9H6F+ 3 133.0448 0.55
134.0527 C9H7F+ 3 134.0526 0.8
135.0605 C9H8F+ 3 135.0605 0.14
136.0394 C7H6NO2+ 2 136.0393 0.38
136.0683 C9H9F+ 3 136.0683 0.27
137.0058 C7H5OS+ 2 137.0056 2.09
145.0649 C10H9O+ 3 145.0648 1.06
146.0527 C10H7F+ 3 146.0526 0.32
147.0605 C10H8F+ 3 147.0605 0.02
148.0683 C10H9F+ 3 148.0683 0.04
149.0762 C10H10F+ 3 149.0761 0.57
150.0712 C9H9FN+ 3 150.0714 -0.92
152.0167 C7H6NOS+ 2 152.0165 1.25
153.9952 C6H4NO2S+ 3 153.9957 -3.43
155.0602 C10H7N2+ 3 155.0604 -1.32
160.0682 C11H9F+ 3 160.0683 -0.23
161.076 C11H10F+ 3 161.0761 -0.5
163.0918 C11H12F+ 3 163.0918 0.29
164.0869 C10H11FN+ 3 164.087 -0.7
165.9956 C7H4NO2S+ 3 165.9957 -0.68
175.0923 C12H12F+ 3 175.0918 3.08
181.9906 C7H4NO3S+ 2 181.9906 0.02
192.1184 C12H15FN+ 4 192.1183 0.28
193.0189 C9H7NO2S+ 4 193.0192 -1.78
206.134 C13H17FN+ 4 206.134 0.3
220.1496 C14H19FN+ 3 220.1496 0.2
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
53.0022 6925.7 2
53.0386 5857.3 2
54.0338 16954.3 5
54.0465 5644.5 1
55.0418 4128.3 1
55.0543 45972.5 15
56.0495 795558.2 275
57.0136 3590.4 1
57.0573 22638.6 7
58.0651 318529 110
65.0385 16160.7 5
67.0415 7900.7 2
67.0542 84884.3 29
68.0495 379154.8 131
69.0573 1732110.2 599
70.0651 717594.4 248
72.0808 29913.1 10
79.0542 18056.3 6
80.0495 23881.9 8
81.0698 18119.5 6
82.0651 367630.8 127
83.0292 36583.9 12
83.0729 58743 20
84.0808 394274.7 136
89.0387 2920.7 1
91.0542 3567.5 1
93.0698 3328.8 1
94.0651 16837 5
94.995 3019.8 1
95.073 16888.9 5
96.0808 418572.5 144
97.0886 74900.4 25
98.0964 6418.5 2
100.0756 7415.6 2
103.0542 23457.5 8
108.0445 9879.9 3
108.0808 16705.5 5
109.0449 2887946.2 999
110.0964 84233.7 29
111.0443 3392.4 1
111.1043 42564.4 14
112.112 17760.7 6
115.0543 101033.1 34
120.0445 4305.5 1
121.0449 18480.5 6
122.006 15297.9 5
123.0605 90379.8 31
124.1121 6563.2 2
128.062 45645.7 15
129.0698 23540.5 8
133.0449 89212.1 30
134.0527 20889.2 7
135.0605 387602 134
136.0394 107937 37
136.0683 47745.3 16
137.0058 2920.5 1
145.0649 5760.5 1
146.0527 22463.6 7
147.0605 251162.1 86
148.0683 138302 47
149.0762 136883.8 47
150.0712 19525.5 6
152.0167 6668.8 2
153.9952 3297.3 1
155.0602 7654.3 2
160.0682 5452.8 1
161.076 19387.2 6
163.0918 49708.1 17
164.0869 8238.3 2
165.9956 6475.5 2
175.0923 3815.6 1
181.9906 10247.8 3
192.1184 251999.7 87
193.0189 4186.8 1
206.134 228479.4 79
220.1496 199235.4 68
//
