ACCESSION: MSBNK-LCSB-LU024506
RECORD_TITLE: FR167356; LC-ESI-QFT; MS2; CE: 90; 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 8799
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8796
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 2066684.625
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-1900000000-59e315eebcc1095e14f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 2 59.0491 -0.26
74.015 C6H2+ 1 74.0151 -0.77
84.984 C4H2Cl+ 1 84.984 0.56
86.9633 C3ClO+ 2 86.9632 0.61
89.0387 C7H5+ 1 89.0386 1.84
91.0544 C7H7+ 1 91.0542 1.59
98.9996 C5H4Cl+ 1 98.9996 0.33
103.0542 C8H7+ 1 103.0542 -0.49
107.0493 C7H7O+ 2 107.0491 1.55
108.9841 C6H2Cl+ 1 108.984 0.93
109.9919 C6H3Cl+ 1 109.9918 0.82
110.0364 C6H6O2+ 2 110.0362 1.9
112.979 C5H2ClO+ 2 112.9789 0.85
115.0542 C9H7+ 2 115.0542 -0.56
117.0335 C8H5O+ 2 117.0335 -0.01
117.07 C9H9+ 1 117.0699 1.09
120.9607 C4H3Cl2+ 1 120.9606 0.52
126.9946 C6H4ClO+ 2 126.9945 0.75
127.0544 C10H7+ 2 127.0542 1.29
128.0024 C6H5ClO+ 2 128.0023 0.65
128.0621 C10H8+ 2 128.0621 0.41
129.0699 C10H9+ 2 129.0699 -0.04
131.0494 C9H7O+ 3 131.0491 1.82
141.07 C11H9+ 2 141.0699 0.63
143.0734 C10H9N+ 1 143.073 3.02
143.0858 C11H11+ 1 143.0855 2.26
144.0809 C10H10N+ 1 144.0808 1.11
144.9607 C6H3Cl2+ 1 144.9606 0.66
145.0051 C6H6ClO2+ 3 145.0051 0.22
145.0649 C10H9O+ 3 145.0648 0.53
152.0624 C12H8+ 2 152.0621 1.97
155.0007 C9HNO2+ 2 155.0002 3.49
155.0606 C3H17Cl2O2+ 2 155.06 3.58
159.0212 C4H11Cl2NO+ 3 159.0212 -0.13
159.0444 C7H10ClNO+ 3 159.0445 -0.66
161.9634 C6H4Cl2O+ 1 161.9634 0.08
162.9713 C6H5Cl2O+ 1 162.9712 0.66
171.9714 C7H4Cl2N+ 3 171.9715 -0.77
172.956 C7H3Cl2O+ 1 172.9555 2.81
172.9667 C9ClNO+ 1 172.9663 2.44
173.9635 C7H4Cl2O+ 1 173.9634 0.8
287.998 C15H8Cl2NO+ 2 287.9977 1.05
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
59.0491 17134.4 19
74.015 39192.3 43
84.984 88121.6 98
86.9633 145499.8 163
89.0387 7029.9 7
91.0544 14872.8 16
98.9996 17201.7 19
103.0542 10835 12
107.0493 3075.6 3
108.9841 350628.2 392
109.9919 5044.6 5
110.0364 4164 4
112.979 22420.7 25
115.0542 12526.3 14
117.0335 3562.3 3
117.07 9369.8 10
120.9607 44048.8 49
126.9946 43009.4 48
127.0544 3209.8 3
128.0024 49242 55
128.0621 85373.4 95
129.0699 4030.8 4
131.0494 3968.2 4
141.07 5656.3 6
143.0734 4067.3 4
143.0858 2525.4 2
144.0809 5443.3 6
144.9607 123293.3 138
145.0051 19609.1 21
145.0649 8754 9
152.0624 3054.7 3
155.0007 29543 33
155.0606 8972.8 10
159.0212 3295.4 3
159.0444 5235.3 5
161.9634 3631.3 4
162.9713 115917.4 129
171.9714 2488.7 2
172.956 891375.4 999
172.9667 880869.5 987
173.9635 5412 6
287.998 2550.7 2
//
