ACCESSION: MSBNK-LCSB-LU062854
RECORD_TITLE: UK-373911; 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 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 3692
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3691
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 2902357.353516
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: splash10-0fbc-9736000000-2526011676da23b7b5ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.25
63.9624 O2S- 1 63.9624 -0.24
77.9655 NO2S- 1 77.9655 0.09
78.9733 HNO2S- 1 78.9733 -0.13
79.9812 H2NO2S- 1 79.9812 -0.06
115.0554 C9H7- 3 115.0553 0.91
129.0583 C9H7N- 3 129.0584 -0.47
130.0535 C8H6N2- 3 130.0536 -0.89
130.0662 C9H8N- 3 130.0662 -0.21
142.0662 C10H8N- 3 142.0662 -0.36
143.0614 C9H7N2- 4 143.0615 -0.21
144.0819 C10H10N- 1 144.0819 0.32
144.9617 C6H3Cl2- 2 144.9617 -0.23
145.0771 C9H9N2- 3 145.0771 -0.38
173.1083 C11H13N2- 1 173.1084 -0.57
174.0924 C11H12NO- 2 174.0924 -0.17
194.028 C9H8NO2S- 5 194.0281 -0.73
206.028 C10H8NO2S- 5 206.0281 -0.68
208.0436 C10H10NO2S- 4 208.0438 -0.94
209.0386 C9H9N2O2S- 7 209.039 -1.78
216.082 C16H10N- 2 216.0819 0.38
235.0091 C13H9Cl2- 7 235.0087 1.59
249.996 C13H8Cl2O- 6 249.9958 0.73
260.004 C14H8Cl2N- 5 260.0039 0.12
260.9881 C14H7Cl2O- 5 260.9879 0.44
288.035 C16H12Cl2N- 4 288.0352 -0.63
297.9627 C13H8Cl2O2S- 3 297.9628 -0.11
313.981 C13H10Cl2NO2S- 2 313.9815 -1.43
323.9656 C14H8Cl2NO2S- 2 323.9658 -0.73
337.9814 C15H10Cl2NO2S- 1 337.9815 -0.32
351.9971 C16H12Cl2NO2S- 1 351.9971 -0.1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
61.9706 75049.7 347
63.9624 34351 159
77.9655 46265.9 214
78.9733 57650.3 266
79.9812 150040.9 694
115.0554 9828 45
129.0583 3392.7 15
130.0535 9873.4 45
130.0662 22398.7 103
142.0662 101025.8 467
143.0614 4028.2 18
144.0819 16362.6 75
144.9617 24112.4 111
145.0771 10382.7 48
173.1083 49168 227
174.0924 6036.8 27
194.028 57813.7 267
206.028 30116.5 139
208.0436 17110.8 79
209.0386 3549.7 16
216.082 4098.5 18
235.0091 6188.2 28
249.996 26660 123
260.004 26921.3 124
260.9881 2885.5 13
288.035 25938.1 120
297.9627 2440.7 11
313.981 3564.7 16
323.9656 22499.8 104
337.9814 35162.3 162
351.9971 215811.5 999
//
