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MassBank Record: MSBNK-LCSB-LU015451

3-Thiatetradecanoic acid; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU015451
RECORD_TITLE: 3-Thiatetradecanoic acid; LC-ESI-QFT; MS2; CE: 15; 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 154
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5197
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5196
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 3-Thiatetradecanoic acid
CH$NAME: 2-undecylsulfanylacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H26O2S
CH$EXACT_MASS: 246.1654
CH$SMILES: CCCCCCCCCCCSCC(O)=O
CH$IUPAC: InChI=1S/C13H26O2S/c1-2-3-4-5-6-7-8-9-10-11-16-12-13(14)15/h2-12H2,1H3,(H,14,15)
CH$LINK: CAS 116296-31-2
CH$LINK: PUBCHEM CID:4420067
CH$LINK: INCHIKEY CZSSKBQAJULWPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3620473

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 20.706 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 245.1581
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1581
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20344203.69092
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$SPLASH: splash10-0002-0090000000-73f365b763747bbf00bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.42
  60.9753 CHOS- 1 60.9754 -0.52
  63.9624 O2S- 1 63.9624 -0.46
  90.9859 C2H3O2S- 1 90.9859 -0.45
  185.137 C11H21S- 1 185.1369 0.12
  201.1681 C12H25S- 1 201.1682 -0.5
  245.1581 C13H25O2S- 1 245.1581 0.03
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0138 10480.9 8
  60.9753 16462.1 13
  63.9624 9534.3 7
  90.9859 7405.4 6
  185.137 7912.3 6
  201.1681 26573.8 21
  245.1581 1231385.4 999
//

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