ACCESSION: MSBNK-LCSB-LU062802
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 7703
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7699
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 POSITIVE
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 14.686 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 385.0539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3614476.90625
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: splash10-0a4i-0901000000-5706f68eebdb544c5f24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
128.062 C10H8+ 4 128.0621 -0.17
129.0698 C10H9+ 4 129.0699 -0.86
131.049 C9H7O+ 3 131.0491 -0.85
143.0603 C9H7N2+ 5 143.0604 -0.69
144.0808 C10H10N+ 3 144.0808 0.16
145.0647 C10H9O+ 3 145.0648 -0.83
155.0602 C10H7N2+ 5 155.0604 -0.91
158.9763 C7H5Cl2+ 4 158.9763 0.29
170.0271 C7H8NO2S+ 4 170.027 0.51
179.0162 C9H7O2S+ 4 179.0161 0.43
191.0161 C10H7O2S+ 4 191.0161 0.05
208.0428 C10H10NO2S+ 5 208.0427 0.46
239.0624 C16H12Cl+ 6 239.0622 0.96
273.0234 C16H11Cl2+ 6 273.0232 0.79
274.031 C16H12Cl2+ 7 274.0311 -0.03
291.0337 C16H13Cl2O+ 5 291.0338 -0.4
301.0293 C16H11Cl2N2+ 3 301.0294 -0.15
319.0422 C16H14ClNO2S+ 3 319.0428 -2.03
336.9853 C16H11Cl2O2S+ 2 336.9851 0.39
354.0119 C16H14Cl2NO2S+ 1 354.0117 0.52
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
128.062 47849.7 37
129.0698 3532.2 2
131.049 2450.5 1
143.0603 2380.5 1
144.0808 101515.9 79
145.0647 6383.1 5
155.0602 12795.8 10
158.9763 1273219.4 999
170.0271 10791 8
179.0162 48228.3 37
191.0161 45652.3 35
208.0428 49201.1 38
239.0624 6805.6 5
273.0234 20524.7 16
274.031 85062.4 66
291.0337 11150.3 8
301.0293 47085.9 36
319.0422 2730 2
336.9853 44326.3 34
354.0119 237183.7 186
//
