ACCESSION: MSBNK-LCSB-LU062855
RECORD_TITLE: UK-373911; 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 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 3725
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3724
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 2966580.577637
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: splash10-01tc-9510000000-5652373bfbd1f809f6bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.12
63.9625 O2S- 1 63.9624 0.53
77.9656 NO2S- 1 77.9655 0.39
78.9734 HNO2S- 1 78.9733 0.54
79.9812 H2NO2S- 1 79.9812 0.42
115.0553 C9H7- 4 115.0553 -0.09
129.0585 C9H7N- 3 129.0584 0.95
130.0539 C8H6N2- 3 130.0536 1.57
130.0663 C9H8N- 3 130.0662 0.38
142.0662 C10H8N- 3 142.0662 0.07
143.0504 C10H7O- 3 143.0502 1.41
143.0613 C9H7N2- 5 143.0615 -1.17
144.0817 C10H10N- 2 144.0819 -1.16
144.9616 C6H3Cl2- 2 144.9617 -0.76
173.1081 C11H13N2- 1 173.1084 -1.89
194.0281 C9H8NO2S- 5 194.0281 -0.18
206.028 C10H8NO2S- 5 206.0281 -0.53
208.0439 C10H10NO2S- 4 208.0438 0.46
216.082 C16H10N- 2 216.0819 0.45
249.9954 C13H8Cl2O- 6 249.9958 -1.46
260.0037 C14H8Cl2N- 5 260.0039 -0.71
260.9875 C14H7Cl2O- 5 260.9879 -1.67
288.0349 C16H12Cl2N- 4 288.0352 -1.05
323.9656 C14H8Cl2NO2S- 2 323.9658 -0.64
337.9814 C15H10Cl2NO2S- 1 337.9815 -0.14
351.997 C16H12Cl2NO2S- 1 351.9971 -0.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
61.9706 159968.4 999
63.9625 62095.8 387
77.9656 60692.2 379
78.9734 63809.3 398
79.9812 149733.1 935
115.0553 21049.3 131
129.0585 12880.1 80
130.0539 9605.6 59
130.0663 22515.3 140
142.0662 150934.9 942
143.0504 10190.7 63
143.0613 10313.6 64
144.0817 14450.3 90
144.9616 8182.8 51
173.1081 5261.9 32
194.0281 18446.3 115
206.028 16189.2 101
208.0439 10842.3 67
216.082 5366.6 33
249.9954 3570.7 22
260.0037 21087 131
260.9875 6096.6 38
288.0349 8463.1 52
323.9656 3955.2 24
337.9814 3604.4 22
351.997 31943.9 199
//
