ACCESSION: MSBNK-LCSB-LU062805
RECORD_TITLE: UK-373911; LC-ESI-QFT; MS2; CE: 75; 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 7657
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7655
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2758611.25
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-0900000000-638475f7c9af10331bef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -0.97
72.9839 C3H2Cl+ 1 72.984 -0.65
79.0543 C6H7+ 1 79.0542 0.47
89.0386 C7H5+ 1 89.0386 0.41
91.0543 C7H7+ 1 91.0542 1.11
96.984 C5H2Cl+ 1 96.984 0.58
98.9997 C5H4Cl+ 2 98.9996 0.78
103.0543 C8H7+ 2 103.0542 1.03
106.0652 C7H8N+ 1 106.0651 0.56
115.0544 C9H7+ 3 115.0542 1.11
117.0699 C9H9+ 4 117.0699 0.38
122.9997 C7H4Cl+ 2 122.9996 0.91
124.0076 C7H5Cl+ 2 124.0074 1.3
125.0155 C7H6Cl+ 2 125.0153 1.93
127.0544 C10H7+ 4 127.0542 1.18
128.0622 C10H8+ 4 128.0621 0.78
129.0701 C10H9+ 3 129.0699 1.98
132.9606 C5H3Cl2+ 2 132.9606 0.03
133.0647 C9H9O+ 3 133.0648 -0.91
143.0607 C9H7N2+ 4 143.0604 2.29
143.0731 C10H9N+ 3 143.073 0.99
144.0809 C10H10N+ 3 144.0808 0.69
145.065 C10H9O+ 3 145.0648 1.16
155.0605 C10H7N2+ 4 155.0604 1.05
158.9765 C7H5Cl2+ 4 158.9763 1.15
189.0701 C15H9+ 5 189.0699 1.29
202.0779 C16H10+ 5 202.0777 0.97
203.0858 C16H11+ 4 203.0855 1.37
204.0935 C16H12+ 3 204.0934 0.79
237.0467 C16H10Cl+ 7 237.0466 0.47
238.0549 C16H11Cl+ 6 238.0544 2.28
239.0624 C16H12Cl+ 6 239.0622 0.7
259.0078 C15H9Cl2+ 6 259.0076 1.02
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
63.0229 2445.1 1
72.9839 4585 2
79.0543 3650 2
89.0386 21989.6 13
91.0543 7808 4
96.984 2490.8 1
98.9997 25545.9 16
103.0543 9476 6
106.0652 4964.2 3
115.0544 52720.6 33
117.0699 6102.9 3
122.9997 216777.8 137
124.0076 50914.4 32
125.0155 6089.5 3
127.0544 15887.5 10
128.0622 235467.6 149
129.0701 12348.6 7
132.9606 26191.1 16
133.0647 3017.2 1
143.0607 6439.2 4
143.0731 8854.3 5
144.0809 27907.3 17
145.065 46639.1 29
155.0605 56406.5 35
158.9765 1569488.9 999
189.0701 5161 3
202.0779 28192.6 17
203.0858 68707.6 43
204.0935 43417.8 27
237.0467 2437.8 1
238.0549 20084.1 12
239.0624 7630.4 4
259.0078 31557 20
//
