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MassBank Record: MSBNK-LCSB-LU099356

SAR 150640; 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-LU099356
RECORD_TITLE: SAR 150640; LC-ESI-QFT; MS2; CE: 90; 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 993
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3457
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3454
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: SAR 150640
CH$NAME: ethyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H34N2O7S
CH$EXACT_MASS: 506.2087
CH$SMILES: CCOC(=O)c1ccc([C@H]2CC[C@H](NC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
CH$IUPAC: InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3/t18-,20-,21-/m0/s1
CH$LINK: INCHIKEY WCPJDRQPTLGHOD-JBACZVJFSA-N
CH$LINK: CHEMSPIDER 34246564

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 14.571 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 505.2014
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 340629.0117187
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$SPLASH: splash10-03di-9000000000-0ce885cf9e510e6ecbbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9625 O2S- 1 63.9624 0.29
  78.986 CH3O2S- 1 78.9859 0.95
  94.0299 C5H4NO- 1 94.0298 0.4
  122.0248 C6H4NO2- 2 122.0248 0.79
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  63.9625 279662.5 999
  78.986 52813.6 188
  94.0299 3312.7 11
  122.0248 10382.3 37
//

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