ACCESSION: MSBNK-LCSB-LU067156
RECORD_TITLE: Decanedioic acid; 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 671
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 4127
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4123
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Decanedioic acid
CH$NAME: Sebacic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.1205
CH$SMILES: OC(=O)CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
CH$LINK: CAS 111-20-6
CH$LINK: CHEBI 41865
CH$LINK: KEGG C08277
CH$LINK: LIPIDMAPS LMFA01170006
CH$LINK: PUBCHEM CID:5192
CH$LINK: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5004

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 15.858 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 201.1133
MS$FOCUSED_ION: PRECURSOR_M/Z 201.1132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29392248.51758
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$SPLASH: splash10-0a5i-9400000000-227fcbd9119ae8540b9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -0.9
  57.0345 C3H5O- 1 57.0346 -0.79
  69.0347 C4H5O- 1 69.0346 1.71
  71.0503 C4H7O- 1 71.0502 0.83
  80.0267 C5H4O- 1 80.0268 -0.7
  81.0346 C5H5O- 1 81.0346 0.43
  83.0502 C5H7O- 1 83.0502 -0.43
  109.0656 C7H9O- 1 109.0659 -2.47
  111.0814 C7H11O- 1 111.0815 -1.38
  137.0971 C9H13O- 1 137.0972 -0.65
  139.1128 C9H15O- 1 139.1128 -0.6
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0189 3321.2 115
  57.0345 28848.4 999
  69.0347 4916.7 170
  71.0503 3877.6 134
  80.0267 9650.4 334
  81.0346 4344.1 150
  83.0502 12343.1 427
  109.0656 3208.9 111
  111.0814 8595.1 297
  137.0971 9807.7 339
  139.1128 8314 287
//