ACCESSION: MSBNK-LCSB-LU024501
RECORD_TITLE: FR167356; LC-ESI-QFT; MS2; CE: 15; 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 8869
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8867
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 1945190.21875
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$SPLASH: splash10-01t9-0009000000-45909471f6c7c72179be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  172.9567 C7H3Cl2O+ 1 172.9555 6.78
  320.0241 C16H12Cl2NO2+ 2 320.024 0.46
  360.0554 C19H16Cl2NO2+ 1 360.0553 0.35
  378.0661 C19H18Cl2NO3+ 1 378.0658 0.68
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  172.9567 26342.5 19
  320.0241 2994.8 2
  360.0554 1127000.5 825
  378.0661 1363258.5 999
//