ACCESSION: MSBNK-LCSB-LU026456
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 3293
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3290
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 NEGATIVE
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 13.201 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 118.0299
MS$FOCUSED_ION: PRECURSOR_M/Z 401.1341
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10219496.04395
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: splash10-0002-3900000000-eef6167381e6dd83e92d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.73
56.9804 C2HS- 1 56.9804 -0.82
57.9757 CNS- 1 57.9757 -0.3
60.9754 CHOS- 1 60.9754 1.38
62.0162 C5H2- 1 62.0162 0.24
63.9624 O2S- 1 63.9624 -0.04
64.0192 C4H2N- 1 64.0193 -0.65
65.0033 C4HO- 1 65.0033 0.63
65.9986 C3NO- 1 65.9985 0.31
68.0142 C3H2NO- 1 68.0142 0.61
68.9982 C3HO2- 1 68.9982 -0.22
71.9677 C2OS- 1 71.9675 2.41
74.0037 C5N- 2 74.0036 1.54
80.9805 C4HS- 2 80.9804 0.19
81.0221 C4H3NO- 2 81.022 0.72
81.9758 C3NS- 2 81.9757 0.7
81.9884 C4H2S- 2 81.9883 1.78
83.9914 C3H2NS- 2 83.9913 0.48
84.9754 C3HOS- 2 84.9754 0.36
92.0143 C5H2NO- 2 92.0142 1.5
93.022 C5H3NO- 2 93.022 0.29
93.9883 C5H2S- 2 93.9883 0.6
96.0091 C4H2NO2- 2 96.0091 0.21
96.9991 C4H3NS- 2 96.9992 -0.37
97.9832 C4H2OS- 2 97.9832 -0.16
98.9782 C3HNOS- 2 98.9784 -2.21
107.9914 C5H2NS- 2 107.9913 0.56
109.0169 C5H3NO2- 2 109.0169 -0.58
110.9912 C5H3OS- 2 110.991 1.45
111.9864 C4H2NOS- 2 111.9863 1.63
112.9941 C4H3NOS- 2 112.9941 -0.1
120.0091 C6H2NO2- 2 120.0091 0.27
121.017 C6H3NO2- 2 121.0169 0.23
123.9863 C5H2NOS- 2 123.9863 -0.07
124.0042 C5H2NO3- 1 124.004 1.19
124.994 C5H3NOS- 2 124.9941 -0.71
125.978 C5H2O2S- 2 125.9781 -1.11
133.017 C7H3NO2- 2 133.0169 0.52
134.0249 C7H4NO2- 2 134.0248 0.88
135.9863 C6H2NOS- 2 135.9863 0.28
136.004 C6H2NO3- 1 136.004 0.08
136.9941 C6H3NOS- 2 136.9941 0.08
137.9781 C6H2O2S- 2 137.9781 0.36
138.9863 C6H3O2S- 2 138.9859 2.47
139.981 C5H2NO2S- 2 139.9812 -1.21
149.0118 C7H3NO3- 1 149.0118 0
151.9812 C6H2NO2S- 2 151.9812 0.49
152.9889 C6H3NO2S- 3 152.989 -0.39
153.0067 C7H4FNS- 1 153.0054 8.21
164.989 C7H3NO2S- 3 164.989 0
179.9763 C7H2NO3S- 2 179.9761 0.98
180.984 C7H3NO3S- 2 180.9839 0.48
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0036 4028.3 2
56.9804 36294.2 25
57.9757 78751.7 55
60.9754 2675.2 1
62.0162 15643.1 11
63.9624 14307.9 10
64.0192 12921.7 9
65.0033 11052.3 7
65.9986 120258.4 85
68.0142 138342.5 97
68.9982 11757.3 8
71.9677 3428.3 2
74.0037 3316.5 2
80.9805 14619.6 10
81.0221 35427.4 25
81.9758 72921.1 51
81.9884 10280.1 7
83.9914 319999.7 226
84.9754 5151.2 3
92.0143 28639.7 20
93.022 4456.5 3
93.9883 175091.3 123
96.0091 15006 10
96.9991 7560.2 5
97.9832 5877.7 4
98.9782 4046.5 2
107.9914 144369.1 102
109.0169 34329.3 24
110.9912 8648.2 6
111.9864 12724.4 9
112.9941 30185.2 21
120.0091 238565.9 168
121.017 233791.5 165
123.9863 6027.7 4
124.0042 5458.7 3
124.994 14491.2 10
125.978 10717.7 7
133.017 20915.2 14
134.0249 3211 2
135.9863 58052.2 41
136.004 143031.9 101
136.9941 99606.3 70
137.9781 4672.4 3
138.9863 2921.1 2
139.981 7039.9 4
149.0118 1411037.6 999
151.9812 53631.6 37
152.9889 17233 12
153.0067 12978.5 9
164.989 268666.2 190
179.9763 8754 6
180.984 131989.4 93
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