ACCESSION: MSBNK-LCSB-LU020304
RECORD_TITLE: Benodanil; LC-ESI-QFT; MS2; CE: 60; 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 8422
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8419
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 7199948.3125
MS$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$SPLASH: splash10-001l-9180000000-721cf4c9fac9db001019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.81
51.023 C4H3+ 1 51.0229 1.77
52.0308 C4H4+ 1 52.0308 0.28
53.0386 C4H5+ 1 53.0386 0.8
54.0464 C4H6+ 1 54.0464 0.87
55.0179 C3H3O+ 1 55.0178 0.89
63.0229 C5H3+ 1 63.0229 -1.08
64.0307 C5H4+ 1 64.0308 -0.11
65.0385 C5H5+ 1 65.0386 -1.11
66.0464 C5H6+ 1 66.0464 -0.68
76.0307 C6H4+ 1 76.0308 -0.36
77.0384 C6H5+ 1 77.0386 -2.14
78.0464 C6H6+ 1 78.0464 -0.55
79.0179 C5H3O+ 1 79.0178 0.5
80.0257 C5H4O+ 1 80.0257 0.39
81.0335 C5H5O+ 1 81.0335 0.44
91.0178 C6H3O+ 1 91.0178 0
92.0257 C6H4O+ 1 92.0257 0.68
92.0495 C6H6N+ 1 92.0495 0.12
94.0413 C6H6O+ 1 94.0413 0.22
95.0491 C6H7O+ 1 95.0491 -0.24
96.0454 C5H6NO+ 1 96.0444 10.96
104.0257 C7H4O+ 1 104.0257 0.32
105.0336 C7H5O+ 1 105.0335 0.58
108.0569 C7H8O+ 1 108.057 -0.37
120.0444 C7H6NO+ 1 120.0444 0.41
178.9353 C4H4I+ 1 178.9352 0.24
196.0758 C13H10NO+ 1 196.0757 0.61
202.9351 C6H4I+ 1 202.9352 -0.62
219.9376 C6H5IO+ 1 219.938 -1.45
220.9459 C6H6IO+ 1 220.9458 0.45
230.9301 C7H4IO+ 1 230.9301 -0.17
231.9371 C7H5IO+ 1 231.938 -3.56
323.9878 C13H11INO+ 1 323.988 -0.59
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
50.0152 6843 1
51.023 7837.8 1
52.0308 44157.3 9
53.0386 42491.6 8
54.0464 35438 7
55.0179 25036.9 5
63.0229 5203.6 1
64.0307 43390.9 8
65.0385 12046.8 2
66.0464 30394.2 6
76.0307 210321.5 43
77.0384 11571.2 2
78.0464 10277.3 2
79.0179 16178.9 3
80.0257 20955 4
81.0335 115086.5 23
91.0178 7050.3 1
92.0257 47893.8 9
92.0495 133500 27
94.0413 4156347.5 862
95.0491 130604.2 27
96.0454 9050 1
104.0257 35694.9 7
105.0336 544895.1 113
108.0569 47295.2 9
120.0444 31602.6 6
178.9353 5961.1 1
196.0758 15622.4 3
202.9351 43344.5 8
219.9376 9071.5 1
220.9459 220713.3 45
230.9301 4816725.5 999
231.9371 5184 1
323.9878 5172.5 1
//
