ACCESSION: MSBNK-LCSB-LU062856
RECORD_TITLE: UK-373911; 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 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 3710
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3708
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 2601732.206055
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$SPLASH: splash10-03fr-9300000000-2be70f20d9c3ba95d39d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.25
  63.9625 O2S- 1 63.9624 0.23
  77.9655 NO2S- 1 77.9655 0.29
  78.9734 HNO2S- 1 78.9733 0.25
  79.9812 H2NO2S- 1 79.9812 0.23
  115.0553 C9H7- 4 115.0553 -0.16
  129.0587 C9H7N- 2 129.0584 2.13
  130.0539 C8H6N2- 3 130.0536 1.57
  130.0664 C9H8N- 3 130.0662 1.2
  142.0662 C10H8N- 3 142.0662 -0.04
  143.05 C10H7O- 3 143.0502 -1.47
  143.0615 C9H7N2- 4 143.0615 -0.11
  144.0819 C10H10N- 1 144.0819 0.11
  216.0823 C16H10N- 3 216.0819 2.14
  260.0041 C14H8Cl2N- 5 260.0039 0.7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.9706 206091.9 999
  63.9625 104081.2 504
  77.9655 70405.9 341
  78.9734 55317.1 268
  79.9812 129077.7 625
  115.0553 24781 120
  129.0587 11080.7 53
  130.0539 5038.8 24
  130.0664 7993.2 38
  142.0662 124756.8 604
  143.05 10951.6 53
  143.0615 7511.2 36
  144.0819 12278.5 59
  216.0823 2974.4 14
  260.0041 3244.6 15
//