ACCESSION: MSBNK-LCSB-LU020305
RECORD_TITLE: Benodanil; 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 203
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8442
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8438
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Benodanil
CH$NAME: 2-iodo-N-phenylbenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10INO
CH$EXACT_MASS: 322.9807
CH$SMILES: IC1=C(C=CC=C1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16)
CH$LINK: CAS
15310-01-7
CH$LINK: CHEBI
82052
CH$LINK: KEGG
C18907
CH$LINK: PUBCHEM
CID:27195
CH$LINK: INCHIKEY
LJOZMWRYMKECFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
25310
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.272 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 323.988
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9177721.25
MS$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$SPLASH: splash10-0006-9020000000-14c0648bb042fe02b65b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.7
51.0228 C4H3+ 1 51.0229 -1.81
52.0307 C4H4+ 1 52.0308 -0.08
53.0022 C3HO+ 1 53.0022 -0.2
53.0386 C4H5+ 1 53.0386 -0.43
54.0464 C4H6+ 1 54.0464 -0.12
55.0178 C3H3O+ 1 55.0178 -0.22
63.0227 C5H3+ 1 63.0229 -2.84
64.0307 C5H4+ 1 64.0308 -0.83
65.0385 C5H5+ 1 65.0386 -1.22
66.0463 C5H6+ 1 66.0464 -1.14
75.023 C6H3+ 1 75.0229 0.35
76.0307 C6H4+ 1 76.0308 -0.97
77.0384 C6H5+ 1 77.0386 -2.34
78.0464 C6H6+ 1 78.0464 -0.64
79.0178 C5H3O+ 1 79.0178 -0.56
79.0542 C6H7+ 1 79.0542 -0.86
80.0256 C5H4O+ 1 80.0257 -0.85
81.0335 C5H5O+ 1 81.0335 -0.41
91.0178 C6H3O+ 1 91.0178 0.08
92.0257 C6H4O+ 1 92.0257 -0.15
92.0495 C6H6N+ 1 92.0495 -0.21
94.0413 C6H6O+ 1 94.0413 -0.6
95.049 C6H7O+ 1 95.0491 -1.12
96.0455 C5H6NO+ 1 96.0444 11.19
104.0255 C7H4O+ 1 104.0257 -1.22
105.0335 C7H5O+ 1 105.0335 -0.29
108.0569 C7H8O+ 1 108.057 -0.93
120.0444 C7H6NO+ 1 120.0444 -0.04
178.0651 C13H8N+ 1 178.0651 -0.04
178.9348 C4H4I+ 1 178.9352 -2.15
196.0754 C13H10NO+ 1 196.0757 -1.25
202.9349 C6H4I+ 1 202.9352 -1.52
219.9379 C6H5IO+ 1 219.938 -0.27
220.9457 C6H6IO+ 1 220.9458 -0.59
230.9303 C7H4IO+ 1 230.9301 0.49
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
50.015 12297 2
51.0228 12271.5 2
52.0307 71718.7 14
53.0022 17403.1 3
53.0386 135033.8 28
54.0464 63407.9 13
55.0178 89188.4 18
63.0227 12686.2 2
64.0307 86104.5 18
65.0385 26186 5
66.0463 160918.5 33
75.023 8498.4 1
76.0307 1272541.4 266
77.0384 22222 4
78.0464 30155.9 6
79.0178 69937.8 14
79.0542 12079.5 2
80.0256 37941.9 7
81.0335 527450 110
91.0178 46080.5 9
92.0257 107416.1 22
92.0495 77210.1 16
94.0413 4778636 999
95.049 209592.5 43
96.0455 11584.5 2
104.0255 72720.5 15
105.0335 345041.4 72
108.0569 70889.5 14
120.0444 10035.5 2
178.0651 7297.1 1
178.9348 8381.4 1
196.0754 14025.1 2
202.9349 58671.4 12
219.9379 19438.5 4
220.9457 444768.1 92
230.9303 1698825.2 355
//
