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MassBank Record: MSBNK-LCSB-LU062806

UK-373911; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU062806
RECORD_TITLE: UK-373911; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 7620
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7617

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 4254539.375
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$SPLASH: splash10-0ab9-1900000000-0f6e04a3a692842c5c0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.37
  72.9839 C3H2Cl+ 1 72.984 -1.28
  79.0543 C6H7+ 1 79.0542 0.37
  89.0386 C7H5+ 1 89.0386 -0.02
  91.0542 C7H7+ 1 91.0542 -0.07
  96.984 C5H2Cl+ 1 96.984 0.11
  98.9996 C5H4Cl+ 1 98.9996 0.24
  103.0543 C8H7+ 2 103.0542 0.73
  115.0543 C9H7+ 3 115.0542 0.25
  117.07 C9H9+ 3 117.0699 0.71
  122.9996 C7H4Cl+ 2 122.9996 0.17
  124.0075 C7H5Cl+ 2 124.0074 0.44
  125.0152 C7H6Cl+ 3 125.0153 -0.14
  127.0542 C10H7+ 4 127.0542 -0.32
  128.0621 C10H8+ 4 128.0621 0.3
  129.0699 C10H9+ 4 129.0699 -0.03
  132.9607 C5H3Cl2+ 2 132.9606 0.49
  143.0732 C10H9N+ 3 143.073 1.53
  144.081 C10H10N+ 3 144.0808 1.64
  145.0649 C10H9O+ 3 145.0648 0.64
  155.0605 C10H7N2+ 5 155.0604 0.56
  158.9764 C7H5Cl2+ 4 158.9763 0.48
  189.07 C15H9+ 5 189.0699 0.48
  202.0779 C16H10+ 5 202.0777 0.82
  203.0857 C16H11+ 4 203.0855 0.61
  204.0935 C16H12+ 3 204.0934 0.94
  238.0544 C16H11Cl+ 6 238.0544 0.17
  246.0001 C14H8Cl2+ 6 245.9998 1.23
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  63.0229 9209.8 9
  72.9839 18286.1 18
  79.0543 2726.5 2
  89.0386 103165.2 105
  91.0542 8027 8
  96.984 10274 10
  98.9996 83584.4 85
  103.0543 9173.9 9
  115.0543 56967.3 58
  117.07 5925.1 6
  122.9996 440400 448
  124.0075 118504.5 120
  125.0152 5541.2 5
  127.0542 26303.9 26
  128.0621 248360.7 253
  129.0699 9057.9 9
  132.9607 57330.6 58
  143.0732 10399.3 10
  144.081 6520.6 6
  145.0649 34687.6 35
  155.0605 50979.6 51
  158.9764 979877.8 999
  189.07 19323.2 19
  202.0779 58859.6 60
  203.0857 65516.7 66
  204.0935 35961.5 36
  238.0544 15014.4 15
  246.0001 3075.1 3
//

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