ACCESSION: MSBNK-LCSB-LU062853
RECORD_TITLE: UK-373911; LC-ESI-QFT; MS2; CE: 45; 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 3720
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3719
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2859159.714844
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: splash10-0fl3-2619000000-a63e4fc7cf6ba657e351
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 0.25
63.9625 O2S- 1 63.9624 1.01
77.9656 NO2S- 1 77.9655 0.97
78.9733 HNO2S- 1 78.9733 -0.23
79.9812 H2NO2S- 1 79.9812 0.32
130.0536 C8H6N2- 3 130.0536 -0.42
130.0661 C9H8N- 3 130.0662 -0.68
142.0663 C10H8N- 3 142.0662 0.28
143.0615 C9H7N2- 4 143.0615 0.32
144.0819 C10H10N- 1 144.0819 0.21
144.9618 C6H3Cl2- 2 144.9617 0.19
145.0772 C9H9N2- 2 145.0771 0.88
173.1084 C11H13N2- 1 173.1084 0.05
173.9883 C7H6Cl2N- 3 173.9883 0.2
174.0923 C11H12NO- 2 174.0924 -0.52
194.0282 C9H8NO2S- 4 194.0281 0.21
206.028 C10H8NO2S- 5 206.0281 -0.6
208.0439 C10H10NO2S- 4 208.0438 0.53
209.039 C9H9N2O2S- 6 209.039 -0.17
235.0088 C13H9Cl2- 7 235.0087 0.68
249.9958 C13H8Cl2O- 6 249.9958 0.31
260.0037 C14H8Cl2N- 5 260.0039 -0.82
283.1008 C17H16ClN2- 2 283.1007 0.23
288.0356 C16H12Cl2N- 4 288.0352 1.28
297.9633 C13H8Cl2O2S- 3 297.9628 1.93
311.086 C17H15N2O2S- 1 311.086 -0.07
313.9816 C13H10Cl2NO2S- 2 313.9815 0.52
319.0772 C17H17Cl2N2- 1 319.0774 -0.83
320.0613 C17H16Cl2NO- 2 320.0614 -0.37
323.966 C14H8Cl2NO2S- 2 323.9658 0.4
325.9823 C14H10Cl2NO2S- 2 325.9815 2.66
337.9814 C15H10Cl2NO2S- 1 337.9815 -0.14
347.0629 C17H16ClN2O2S- 1 347.0627 0.59
351.9972 C16H12Cl2NO2S- 1 351.9971 0.16
353.0056 C16H13Cl2NO2S- 1 353.005 1.85
355.0076 C15H13Cl2N2O2S- 1 355.008 -1.32
381.0244 C17H15Cl2N2O2S- 1 381.0237 1.94
383.0395 C17H17Cl2N2O2S- 1 383.0393 0.43
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
61.9706 28989.7 113
63.9625 10411.2 40
77.9656 31307.2 122
78.9733 33940.4 132
79.9812 113138.4 443
130.0536 7087.9 27
130.0661 4146.9 16
142.0663 35962.6 140
143.0615 2645.2 10
144.0819 35336.9 138
144.9618 78171.4 306
145.0772 12551.7 49
173.1084 196933.7 771
173.9883 84554.9 331
174.0923 7080.4 27
194.0282 65714.6 257
206.028 19800.1 77
208.0439 52931.7 207
209.039 2108.5 8
235.0088 22997.3 90
249.9958 21817.7 85
260.0037 2485.4 9
283.1008 3717.6 14
288.0356 5062 19
297.9633 11332.1 44
311.086 8391.8 32
313.9816 91216.5 357
319.0772 22526.6 88
320.0613 5400.2 21
323.966 15096.8 59
325.9823 4475.3 17
337.9814 49316.3 193
347.0629 9345.7 36
351.9972 251437.4 984
353.0056 36162.7 141
355.0076 11492.7 45
381.0244 13574.7 53
383.0395 255026.4 999
//
