ACCESSION: MSBNK-LCSB-LU026403
RECORD_TITLE: Besonprodil; LC-ESI-QFT; MS2; CE: 45; 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 6975
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6972
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9888760
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: splash10-00di-5290000000-7a8a44bab386497d5f52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.46
56.0495 C3H6N+ 1 56.0495 0.17
57.0573 C3H7N+ 1 57.0573 -0.01
58.0651 C3H8N+ 1 58.0651 -0.06
67.0541 C5H7+ 1 67.0542 -1.21
68.0494 C4H6N+ 1 68.0495 -0.99
69.0573 C4H7N+ 1 69.0573 -0.58
70.0651 C4H8N+ 1 70.0651 -0.6
72.0808 C4H10N+ 1 72.0808 0.31
81.0699 C6H9+ 2 81.0699 -0.16
82.0651 C5H8N+ 2 82.0651 -0.23
83.073 C5H9N+ 2 83.073 0.19
84.0808 C5H10N+ 2 84.0808 0.24
95.073 C6H9N+ 3 95.073 0.12
96.0807 C6H10N+ 3 96.0808 -0.41
97.0886 C6H11N+ 3 97.0886 0.33
98.0965 C6H12N+ 3 98.0964 0.29
108.0807 C7H10N+ 3 108.0808 -0.24
109.0448 C7H6F+ 1 109.0448 0.11
110.0965 C7H12N+ 3 110.0964 0.25
111.1042 C7H13N+ 3 111.1043 -0.61
112.1121 C7H14N+ 3 112.1121 -0.09
120.0445 C7H6NO+ 2 120.0444 0.56
123.0603 C8H8F+ 3 123.0605 -1.26
124.1121 C8H14N+ 3 124.1121 0.48
128.0619 C10H8+ 3 128.0621 -1.02
135.0605 C9H8F+ 3 135.0605 0.03
136.0394 C7H6NO2+ 2 136.0393 0.38
136.0682 C9H9F+ 3 136.0683 -0.62
147.0605 C10H8F+ 3 147.0605 0.02
148.0682 C10H9F+ 3 148.0683 -0.27
149.0761 C10H10F+ 3 149.0761 -0.14
161.0759 C11H10F+ 3 161.0761 -1.16
163.0917 C11H12F+ 3 163.0918 -0.17
165.9957 C7H4NO2S+ 3 165.9957 -0.13
180.0113 C8H6NO2S+ 4 180.0114 -0.15
181.9907 C7H4NO3S+ 2 181.9906 0.27
192.1183 C12H15FN+ 4 192.1183 -0.04
193.1262 C12H16FN+ 4 193.1261 0.46
194.1338 C12H17FN+ 4 194.134 -0.62
206.134 C13H17FN+ 4 206.134 0.23
220.1496 C14H19FN+ 3 220.1496 -0.22
236.1442 C11H24O3S+ 5 236.1441 0.42
238.1598 C14H21FNO+ 4 238.1602 -1.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
55.0543 6289.1 1
56.0495 182049.3 37
57.0573 9944.6 2
58.0651 227047.5 46
67.0541 14960.3 3
68.0494 89696.9 18
69.0573 2084504.6 429
70.0651 145037.5 29
72.0808 20944.6 4
81.0699 7260.9 1
82.0651 173410.9 35
83.073 18951 3
84.0808 318085.4 65
95.073 9383.8 1
96.0807 70982.2 14
97.0886 426262.9 87
98.0965 7557 1
108.0807 7162.9 1
109.0448 352087.2 72
110.0965 74145.9 15
111.1042 41949.7 8
112.1121 66322.4 13
120.0445 8710.6 1
123.0603 13397.6 2
124.1121 19309.9 3
128.0619 5263.6 1
135.0605 108515.9 22
136.0394 136125.4 28
136.0682 21275.9 4
147.0605 25632.6 5
148.0682 163201.6 33
149.0761 50193.2 10
161.0759 8580.8 1
163.0917 45525.8 9
165.9957 32683.7 6
180.0113 105520.8 21
181.9907 9416.8 1
192.1183 190592.3 39
193.1262 322958.6 66
194.1338 8261.2 1
206.134 1785489.4 367
220.1496 4850991 999
236.1442 25724.6 5
238.1598 21627.1 4
//
