ACCESSION: MSBNK-LCSB-LU067155
RECORD_TITLE: Decanedioic acid; 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 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 4132
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4129
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 31855849.2749
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$SPLASH: splash10-000i-5900000000-a58ef4e881b5833b54f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.59
  69.0346 C4H5O- 1 69.0346 0.27
  71.0503 C4H7O- 1 71.0502 0.83
  80.0268 C5H4O- 1 80.0268 0.54
  81.0347 C5H5O- 1 81.0346 1.18
  83.0503 C5H7O- 1 83.0502 0.58
  109.0656 C7H9O- 1 109.0659 -2.26
  111.0815 C7H11O- 1 111.0815 -0.01
  123.0815 C8H11O- 1 123.0815 0.01
  137.0972 C9H13O- 1 137.0972 0.35
  139.1128 C9H15O- 1 139.1128 0.06
  183.1025 C10H15O3- 1 183.1027 -0.75
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0346 91945.8 612
  69.0346 10746.3 71
  71.0503 9425 62
  80.0268 24059.6 160
  81.0347 6586.9 43
  83.0503 23135.1 154
  109.0656 4601.5 30
  111.0815 67073.9 447
  123.0815 3440.3 22
  137.0972 46276.2 308
  139.1128 149893.2 999
  183.1025 14087.1 93
//