ACCESSION: MSBNK-LCSB-LU024503
RECORD_TITLE: FR167356; 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 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 8855
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8850
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 1427801.75
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-0901000000-66b4c6a192503cfbec9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 2 59.0491 1.16
91.0541 C7H7+ 1 91.0542 -1.34
108.9839 C6H2Cl+ 1 108.984 -0.61
115.0543 C9H7+ 1 115.0542 0.37
119.0854 C9H11+ 1 119.0855 -1.23
121.0648 C8H9O+ 2 121.0648 0.19
128.0621 C10H8+ 2 128.0621 0.29
129.0698 C10H9+ 2 129.0699 -0.63
143.0857 C11H11+ 1 143.0855 0.98
144.0809 C10H10N+ 1 144.0808 0.69
145.0652 C7H12ClN+ 3 145.0653 -0.41
146.0603 C9H8NO+ 2 146.06 1.61
146.0726 C10H10O+ 4 146.0726 -0.29
147.0805 C10H11O+ 2 147.0804 0.35
158.0965 C11H12N+ 2 158.0964 0.57
161.0963 C11H13O+ 3 161.0961 1.22
170.0962 C12H12N+ 3 170.0964 -1.24
171.0805 C12H11O+ 3 171.0804 0.42
171.9718 C7H4Cl2N+ 2 171.9715 1.71
172.0758 C11H10NO+ 3 172.0757 0.45
172.9557 C7H3Cl2O+ 1 172.9555 0.7
186.0914 C12H12NO+ 2 186.0913 0.41
187.0995 C12H13NO+ 2 187.0992 1.74
189.982 C7H6Cl2NO+ 2 189.9821 -0.57
214.0864 C13H12NO2+ 1 214.0863 0.53
300.0351 C17H12Cl2N+ 2 300.0341 3.29
302.0133 C16H10Cl2NO+ 2 302.0134 -0.21
316.029 C17H12Cl2NO+ 1 316.029 -0.01
317.0375 C17H13Cl2NO+ 1 317.0369 2.08
318.0451 C17H14Cl2NO+ 1 318.0447 1.37
320.0245 C16H12Cl2NO2+ 2 320.024 1.6
332.024 C17H12Cl2NO2+ 1 332.024 0.05
342.045 C19H14Cl2NO+ 1 342.0447 0.85
360.0554 C19H16Cl2NO2+ 1 360.0553 0.52
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.0492 9663.9 4
91.0541 2413.4 1
108.9839 3370.1 1
115.0543 2183.7 1
119.0854 4990.5 2
121.0648 3466.4 1
128.0621 19795.8 9
129.0698 24979.6 11
143.0857 70964.1 33
144.0809 53969.2 25
145.0652 2613.1 1
146.0603 3450.3 1
146.0726 4344.5 2
147.0805 50438.6 24
158.0965 2358.9 1
161.0963 16065.9 7
170.0962 2790.7 1
171.0805 36112.4 17
171.9718 7891.8 3
172.0758 48037.8 22
172.9557 2094714.6 999
186.0914 22400.1 10
187.0995 3993.3 1
189.982 5772.2 2
214.0864 20529.2 9
300.0351 10617.4 5
302.0133 2849 1
316.029 4915.2 2
317.0375 4770.8 2
318.0451 69841.1 33
320.0245 5039.7 2
332.024 7545.3 3
342.045 82388.1 39
360.0554 215262 102
//
