ACCESSION: MSBNK-LCSB-LU024504
RECORD_TITLE: FR167356; LC-ESI-QFT; MS2; CE: 60; 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 8849
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8845
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1451877.375
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-0900000000-995a96bd59c25dd061a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 2 59.0491 0.58
84.984 C4H2Cl+ 1 84.984 0.02
91.0542 C7H7+ 1 91.0542 -0.17
98.9994 C5H4Cl+ 1 98.9996 -2.44
103.0541 C8H7+ 1 103.0542 -1.37
107.0491 C7H7O+ 2 107.0491 -0.16
108.984 C6H2Cl+ 1 108.984 0.86
115.0542 C9H7+ 2 115.0542 -0.49
117.0334 C8H5O+ 2 117.0335 -0.6
117.0699 C9H9+ 2 117.0699 0.04
119.0855 C9H11+ 1 119.0855 0.05
120.9607 C4H3Cl2+ 1 120.9606 0.84
121.0648 C8H9O+ 2 121.0648 0
126.9947 C6H4ClO+ 2 126.9945 1.11
128.0022 C6H5ClO+ 2 128.0023 -1.02
128.062 C10H8+ 2 128.0621 -0.3
129.0698 C10H9+ 2 129.0699 -0.28
141.0693 C11H9+ 3 141.0699 -4.35
143.0855 C11H11+ 1 143.0855 -0.2
144.0808 C10H10N+ 1 144.0808 -0.05
144.9606 C6H3Cl2+ 1 144.9606 0.03
145.0649 C10H9O+ 3 145.0648 0.53
146.0602 C9H8NO+ 2 146.06 1.19
146.0723 C10H10O+ 4 146.0726 -2.27
147.0804 C10H11O+ 3 147.0804 -0.06
155.0006 C9HNO2+ 2 155.0002 2.41
155.0604 C3H17Cl2O2+ 2 155.06 2.4
162.9713 C6H5Cl2O+ 1 162.9712 0.75
171.0806 C12H11O+ 3 171.0804 1.05
171.9716 C7H4Cl2N+ 2 171.9715 0.56
172.0754 C11H10NO+ 2 172.0757 -1.85
172.9556 C7H3Cl2O+ 1 172.9555 0.25
186.0915 C12H12NO+ 2 186.0913 1.07
189.0907 C12H13O2+ 2 189.091 -1.36
300.0341 C17H12Cl2N+ 2 300.0341 -0.16
302.0137 C16H10Cl2NO+ 2 302.0134 0.91
316.0296 C17H12Cl2NO+ 1 316.029 1.64
332.0232 C17H12Cl2NO2+ 1 332.024 -2.44
342.0447 C19H14Cl2NO+ 1 342.0447 0.14
360.0556 C19H16Cl2NO2+ 1 360.0553 0.86
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
59.0492 14207.1 5
84.984 11562 4
91.0542 5812.4 2
98.9994 2787.3 1
103.0541 5322.5 1
107.0491 4520.4 1
108.984 6179.2 2
115.0542 5468.1 2
117.0334 5931 2
117.0699 4936.8 1
119.0855 5619.3 2
120.9607 4532 1
121.0648 4106.6 1
126.9947 5982 2
128.0022 6934.1 2
128.062 69781.9 26
129.0698 19158.3 7
141.0693 3112.8 1
143.0855 49170.7 18
144.0808 27024 10
144.9606 9355.2 3
145.0649 8310.6 3
146.0602 3504.7 1
146.0723 4974.7 1
147.0804 17398.4 6
155.0006 4951 1
155.0604 7418.9 2
162.9713 16176.4 6
171.0806 12031.3 4
171.9716 11153.3 4
172.0754 10943.9 4
172.9556 2673079.8 999
186.0915 6140.4 2
189.0907 3675 1
300.0341 4921 1
302.0137 7412.2 2
316.0296 5451.6 2
332.0232 4759.4 1
342.0447 8981.2 3
360.0556 3561.6 1
//
