ACCESSION: MSBNK-LCSB-LU062852
RECORD_TITLE: UK-373911; LC-ESI-QFT; MS2; CE: 30; 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 628
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3707
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3704
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: UK-373911
CH$NAME: (5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H18Cl2N2O2S
CH$EXACT_MASS: 384.0466
CH$SMILES: CN[C@H]1CC[C@@H](C2=CC=C(Cl)C(Cl)=C2)C2=CC=C(C=C12)S(N)(=O)=O
CH$IUPAC: InChI=1S/C17H18Cl2N2O2S/c1-21-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(9-14(13)17)24(20,22)23/h2-4,6,8-9,12,17,21H,5,7H2,1H3,(H2,20,22,23)/t12-,17-/m0/s1
CH$LINK: PUBCHEM
CID:9908126
CH$LINK: INCHIKEY
HGBGXSPIBLZGHS-SJCJKPOMSA-N
CH$LINK: CHEMSPIDER
8083778
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 14.654 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 383.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2588632.870605
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: splash10-001i-0009000000-90c7ba2ea81c73416b51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.9655 NO2S- 1 77.9655 -0.4
78.9734 HNO2S- 1 78.9733 0.45
79.9812 H2NO2S- 1 79.9812 0.42
142.0661 C10H8N- 4 142.0662 -0.58
144.082 C10H10N- 1 144.0819 0.74
144.9618 C6H3Cl2- 2 144.9617 0.19
173.1084 C11H13N2- 1 173.1084 -0.04
173.9883 C7H6Cl2N- 3 173.9883 -0.06
194.0282 C9H8NO2S- 4 194.0281 0.37
206.0282 C10H8NO2S- 5 206.0281 0.21
208.0438 C10H10NO2S- 4 208.0438 0.31
283.0997 C17H16ClN2- 2 283.1007 -3.87
311.0859 C17H15N2O2S- 1 311.086 -0.27
313.9816 C13H10Cl2NO2S- 2 313.9815 0.32
319.0774 C17H17Cl2N2- 1 319.0774 -0.16
320.0613 C17H16Cl2NO- 2 320.0614 -0.37
323.9654 C14H8Cl2NO2S- 2 323.9658 -1.39
325.9816 C14H10Cl2NO2S- 2 325.9815 0.51
337.982 C15H10Cl2NO2S- 1 337.9815 1.49
347.0629 C17H16ClN2O2S- 1 347.0627 0.68
351.9975 C16H12Cl2NO2S- 1 351.9971 0.94
353.005 C16H13Cl2NO2S- 1 353.005 0.21
355.0089 C15H13Cl2N2O2S- 1 355.008 2.47
381.0241 C17H15Cl2N2O2S- 1 381.0237 1.06
383.0394 C17H17Cl2N2O2S- 1 383.0393 0.27
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
77.9655 5393.7 2
78.9734 5188.5 2
79.9812 13635 6
142.0661 3910.1 1
144.082 13637.7 6
144.9618 32482.5 15
173.1084 114266.3 53
173.9883 56202.3 26
194.0282 6635.3 3
206.0282 3725 1
208.0438 90297.2 42
283.0997 5023.5 2
311.0859 6567.9 3
313.9816 66274.6 30
319.0774 72539.6 33
320.0613 5302 2
323.9654 3302.1 1
325.9816 2706 1
337.982 3100.3 1
347.0629 20356.9 9
351.9975 24251.3 11
353.005 37635.7 17
355.0089 9555.2 4
381.0241 12176.9 5
383.0394 2145177.5 999
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