ACCESSION: MSBNK-LCSB-LU024505
RECORD_TITLE: FR167356; 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 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 8818
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8815
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 16.868 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 1744603.375
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-0900000000-6ce26eff1c160175cdc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 2 59.0491 0.45
74.0151 C6H2+ 1 74.0151 -0.15
84.984 C4H2Cl+ 1 84.984 0.29
86.9633 C3ClO+ 2 86.9632 0.88
89.0387 C7H5+ 1 89.0386 0.98
91.0542 C7H7+ 1 91.0542 0.16
98.9997 C5H4Cl+ 1 98.9996 0.57
103.0542 C8H7+ 1 103.0542 -0.04
107.0493 C7H7O+ 2 107.0491 1.34
108.984 C6H2Cl+ 1 108.984 0.23
110.0362 C6H6O2+ 2 110.0362 -0.18
112.9789 C5H2ClO+ 2 112.9789 -0.1
115.0543 C9H7+ 1 115.0542 0.5
117.07 C9H9+ 1 117.0699 0.96
120.9608 C4H3Cl2+ 1 120.9606 1.16
126.9946 C6H4ClO+ 2 126.9945 0.63
127.054 C10H7+ 2 127.0542 -1.53
128.0024 C6H5ClO+ 2 128.0023 0.41
128.0621 C10H8+ 2 128.0621 0.41
129.0699 C10H9+ 2 129.0699 0.43
131.0493 C9H7O+ 3 131.0491 1.35
141.0701 C11H9+ 2 141.0699 1.28
143.0731 C10H9N+ 1 143.073 0.89
143.0855 C11H11+ 1 143.0855 0.02
144.0808 C10H10N+ 1 144.0808 0.05
144.9607 C6H3Cl2+ 1 144.9606 0.55
145.0052 C6H6ClO2+ 3 145.0051 1.06
145.0652 C7H12ClN+ 3 145.0653 -0.83
146.0728 C10H10O+ 3 146.0726 1.38
147.0804 C10H11O+ 3 147.0804 -0.48
152.0625 C12H8+ 2 152.0621 2.77
155.0006 C9HNO2+ 2 155.0002 2.8
155.0606 C3H17Cl2O2+ 2 155.06 3.87
159.0211 C4H11Cl2NO+ 3 159.0212 -0.81
159.0444 C7H10ClNO+ 3 159.0445 -0.66
161.9632 C6H4Cl2O+ 1 161.9634 -1.24
162.9713 C6H5Cl2O+ 1 162.9712 0.57
171.9719 C7H4Cl2N+ 2 171.9715 2.33
172.956 C7H3Cl2O+ 1 172.9555 2.64
172.9664 C9ClNO+ 2 172.9663 0.41
173.9642 C7H4Cl2O+ 1 173.9634 4.57
287.9978 C15H8Cl2NO+ 2 287.9977 0.1
290.0139 C15H10Cl2NO+ 2 290.0134 1.6
302.0133 C16H10Cl2NO+ 2 302.0134 -0.41
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
59.0492 22060.8 11
74.0151 5852.1 3
84.984 60104.1 30
86.9633 34820.2 17
89.0387 6162.1 3
91.0542 10434.4 5
98.9997 9550.2 4
103.0542 8827.4 4
107.0493 5256.4 2
108.984 76679.7 39
110.0362 3318.5 1
112.9789 14035.2 7
115.0543 10656.1 5
117.07 7359.9 3
120.9608 23758 12
126.9946 30673.4 15
127.054 4861.7 2
128.0024 36715.2 18
128.0621 104375.3 53
129.0699 8894.2 4
131.0493 4904 2
141.0701 6525.6 3
143.0731 3325.3 1
143.0855 15374.6 7
144.0808 9474.3 4
144.9607 47664.2 24
145.0052 13736.6 7
145.0652 8044.1 4
146.0728 3568.7 1
147.0804 3955.6 2
152.0625 3033.5 1
155.0006 21331.7 10
155.0606 9574.2 4
159.0211 3081.1 1
159.0444 7692.9 3
161.9632 3869.6 1
162.9713 79315.8 40
171.9719 7716.9 3
172.956 1945698.6 999
172.9664 584023.1 299
173.9642 4248.1 2
287.9978 5967.8 3
290.0139 2412.7 1
302.0133 7096.2 3
//
