ACCESSION: MSBNK-LCSB-LU024502
RECORD_TITLE: FR167356; LC-ESI-QFT; MS2; CE: 30; 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 245
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 8828
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8825
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: FR167356
CH$NAME: Benzamide, 2,6-dichloro-N-(3-(1-hydroxy-1-methylethyl)-2-methyl-7-benzofuranyl)-
CH$NAME: 2,6-dichloro-N-[3-(2-hydroxypropan-2-yl)-2-methyl-1-benzofuran-7-yl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2NO3
CH$EXACT_MASS: 377.0585
CH$SMILES: CC1=C(C2=C(O1)C(NC(=O)C1=C(Cl)C=CC=C1Cl)=CC=C2)C(C)(C)O
CH$IUPAC: InChI=1S/C19H17Cl2NO3/c1-10-16(19(2,3)24)11-6-4-9-14(17(11)25-10)22-18(23)15-12(20)7-5-8-13(15)21/h4-9,24H,1-3H3,(H,22,23)
CH$LINK: CAS
174185-16-1
CH$LINK: PUBCHEM
CID:10068207
CH$LINK: INCHIKEY
GCAOVMKRBUCSET-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8243747
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 16.868 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 378.0658
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1571823.875
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: splash10-03di-0209000000-ae00d24a30d8b3bcbc3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 2 59.0491 -0.77
128.0624 C10H8+ 1 128.0621 2.67
129.0698 C10H9+ 2 129.0699 -0.28
143.0855 C11H11+ 1 143.0855 0.12
144.0808 C10H10N+ 1 144.0808 0.16
146.0602 C9H8NO+ 2 146.06 1.3
147.0806 C10H11O+ 2 147.0804 0.77
158.0961 C11H12N+ 3 158.0964 -2.13
161.096 C11H13O+ 3 161.0961 -0.48
170.0962 C12H12N+ 3 170.0964 -1.06
171.0804 C12H11O+ 3 171.0804 -0.29
172.0757 C11H10NO+ 3 172.0757 0.28
172.9556 C7H3Cl2O+ 1 172.9555 0.25
186.0914 C12H12NO+ 2 186.0913 0.17
189.0911 C12H13O2+ 2 189.091 0.66
189.9821 C7H6Cl2NO+ 2 189.9821 -0.01
214.0863 C13H12NO2+ 1 214.0863 0.24
300.0341 C17H12Cl2N+ 2 300.0341 -0.27
317.0357 C17H13Cl2NO+ 1 317.0369 -3.79
318.0449 C17H14Cl2NO+ 1 318.0447 0.5
320.024 C16H12Cl2NO2+ 2 320.024 0.27
342.045 C19H14Cl2NO+ 1 342.0447 0.85
360.0554 C19H16Cl2NO2+ 1 360.0553 0.52
378.0658 C19H18Cl2NO3+ 1 378.0658 -0.13
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
59.0491 4843.7 2
128.0624 2166.1 1
129.0698 8422.7 4
143.0855 28498.3 14
144.0808 14883.7 7
146.0602 2340.9 1
147.0806 16700.3 8
158.0961 2376.6 1
161.096 7548.2 3
170.0962 2804.7 1
171.0804 20501.4 10
172.0757 24635.7 12
172.9556 457973.3 227
186.0914 15015.9 7
189.0911 23832.9 11
189.9821 5707.8 2
214.0863 43706.2 21
300.0341 5268.7 2
317.0357 4254.1 2
318.0449 133131.6 66
320.024 13668.6 6
342.045 64409.8 31
360.0554 2013724 999
378.0658 24254.9 12
//
