ACCESSION: MSBNK-LCSB-LU062804
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 7659
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7656
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14.686 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 4061548.25
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-b96ea588bbd349ba3789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.21
89.0386 C7H5+ 1 89.0386 -0.11
91.0544 C7H7+ 1 91.0542 2.28
98.9997 C5H4Cl+ 2 98.9996 1.47
103.0543 C8H7+ 2 103.0542 0.81
106.0652 C7H8N+ 1 106.0651 0.85
115.0543 C9H7+ 3 115.0542 0.52
117.0699 C9H9+ 4 117.0699 0.38
122.9997 C7H4Cl+ 2 122.9996 0.91
124.0076 C7H5Cl+ 2 124.0074 1.12
125.0152 C7H6Cl+ 3 125.0153 -0.08
127.0542 C10H7+ 4 127.0542 0.04
128.0622 C10H8+ 4 128.0621 0.78
129.0698 C10H9+ 4 129.0699 -0.5
131.0493 C9H7O+ 3 131.0491 1.36
132.9608 C5H3Cl2+ 2 132.9606 1.52
133.065 C9H9O+ 3 133.0648 1.38
143.0605 C9H7N2+ 4 143.0604 0.91
143.0732 C10H9N+ 3 143.073 1.53
144.0809 C10H10N+ 3 144.0808 1.01
145.065 C10H9O+ 3 145.0648 1.37
155.0605 C10H7N2+ 5 155.0604 0.86
158.9764 C7H5Cl2+ 4 158.9763 0.96
170.0269 C7H8NO2S+ 4 170.027 -0.57
202.0779 C16H10+ 5 202.0777 0.97
203.0858 C16H11+ 4 203.0855 1.29
204.0936 C16H12+ 3 204.0934 1.16
237.0464 C16H10Cl+ 7 237.0466 -0.76
238.0548 C16H11Cl+ 6 238.0544 1.96
239.0624 C16H12Cl+ 6 239.0622 0.64
246.0001 C14H8Cl2+ 6 245.9998 1.23
259.0079 C15H9Cl2+ 6 259.0076 1.38
273.023 C16H11Cl2+ 7 273.0232 -0.89
274.0313 C16H12Cl2+ 6 274.0311 0.86
301.0295 C16H11Cl2N2+ 3 301.0294 0.46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
79.0542 3356.4 1
89.0386 3466.8 1
91.0544 10713.4 5
98.9997 5958.9 3
103.0543 9447.6 4
106.0652 7534.2 3
115.0543 38035.6 19
117.0699 9561.6 4
122.9997 46350.3 23
124.0076 8065.7 4
125.0152 3383.6 1
127.0542 4574.1 2
128.0622 205122.3 105
129.0698 11580.7 5
131.0493 3509.5 1
132.9608 4068.2 2
133.065 7308.5 3
143.0605 15655.8 8
143.0732 6069.1 3
144.0809 54800.4 28
145.065 33801 17
155.0605 63121.7 32
158.9764 1942760.9 999
170.0269 4189.5 2
202.0779 10542.7 5
203.0858 53247.9 27
204.0936 34117.9 17
237.0464 4158.7 2
238.0548 25218.2 12
239.0624 28271.6 14
246.0001 4956 2
259.0079 26550 13
273.023 4569.8 2
274.0313 18725.3 9
301.0295 3288.6 1
//
