ACCESSION: MSBNK-LCSB-LU062803
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 7702
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14.686 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 4118488
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-0900000000-b015c615936dd42ac395
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.65
103.0543 C8H7+ 2 103.0542 1.18
106.0653 C7H8N+ 1 106.0651 1.64
115.054 C9H7+ 4 115.0542 -1.74
122.9997 C7H4Cl+ 2 122.9996 0.54
128.062 C10H8+ 4 128.0621 -0.05
129.07 C10H9+ 4 129.0699 0.8
133.0649 C9H9O+ 3 133.0648 1.04
143.0604 C9H7N2+ 4 143.0604 0.27
143.0734 C10H9N+ 3 143.073 2.91
144.0808 C10H10N+ 3 144.0808 -0.16
145.0648 C10H9O+ 3 145.0648 -0.1
155.0604 C10H7N2+ 5 155.0604 0.17
158.9763 C7H5Cl2+ 4 158.9763 0.09
170.0269 C7H8NO2S+ 4 170.027 -0.75
179.0158 C9H7O2S+ 5 179.0161 -1.79
191.0161 C10H7O2S+ 5 191.0161 -0.19
202.0779 C16H10+ 5 202.0777 0.82
203.0857 C16H11+ 4 203.0855 0.84
204.0933 C16H12+ 3 204.0934 -0.19
237.0466 C16H10Cl+ 7 237.0466 0.08
238.0543 C16H11Cl+ 6 238.0544 -0.15
239.0621 C16H12Cl+ 6 239.0622 -0.25
259.0077 C15H9Cl2+ 6 259.0076 0.55
273.0234 C16H11Cl2+ 6 273.0232 0.56
274.031 C16H12Cl2+ 7 274.0311 -0.03
291.0337 C16H13Cl2O+ 5 291.0338 -0.3
301.0294 C16H11Cl2N2+ 3 301.0294 0.15
319.0429 C16H14ClNO2S+ 3 319.0428 0.27
354.012 C16H14Cl2NO2S+ 1 354.0117 0.87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0542 10196.4 6
103.0543 4054.2 2
106.0653 4682.3 2
115.054 10309.4 6
122.9997 4809.1 2
128.062 121886.2 74
129.07 7175.9 4
133.0649 5323.6 3
143.0604 18165.1 11
143.0734 2095.4 1
144.0808 78678.9 48
145.0648 24395.8 14
155.0604 43367.5 26
158.9763 1625233.4 999
170.0269 7469.4 4
179.0158 10437.3 6
191.0161 13053.7 8
202.0779 4609 2
203.0857 17548.1 10
204.0933 6638.8 4
237.0466 5392.2 3
238.0543 30117.3 18
239.0621 32149.8 19
259.0077 8067.2 4
273.0234 9411.9 5
274.031 73366.9 45
291.0337 3649.2 2
301.0294 18360.7 11
319.0429 3802.3 2
354.012 2580 1
//
