ACCESSION: MSBNK-LCSB-LU067154
RECORD_TITLE: Decanedioic acid; LC-ESI-QFT; MS2; CE: 60; 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 4099
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4095
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 31375866.20068
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$SPLASH: splash10-000i-2900000000-7be6ad0ee273c124d3d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0189 C3H3O- 1 55.0189 -1.25
  57.0345 C3H5O- 1 57.0346 -0.72
  59.0137 C2H3O2- 1 59.0139 -2.38
  69.0346 C4H5O- 1 69.0346 -0.06
  71.0503 C4H7O- 1 71.0502 0.5
  80.0267 C5H4O- 1 80.0268 -0.32
  81.0345 C5H5O- 1 81.0346 -0.99
  83.0502 C5H7O- 1 83.0502 -0.15
  85.0658 C5H9O- 1 85.0659 -0.77
  97.0658 C6H9O- 1 97.0659 -1.09
  109.0659 C7H9O- 1 109.0659 -0.02
  111.0815 C7H11O- 1 111.0815 -0.35
  123.0814 C8H11O- 1 123.0815 -1.11
  137.0972 C9H13O- 1 137.0972 -0.2
  139.1128 C9H15O- 1 139.1128 -0.16
  141.0919 C8H13O2- 1 141.0921 -1.57
  157.1233 C9H17O2- 1 157.1234 -0.45
  183.1026 C10H15O3- 1 183.1027 -0.42
  201.1132 C10H17O4- 1 201.1132 0.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0189 7066.5 5
  57.0345 355661.6 259
  59.0137 3135.1 2
  69.0346 29408.3 21
  71.0503 40153.7 29
  80.0267 24258.4 17
  81.0345 8862.6 6
  83.0502 42078.6 30
  85.0658 6566.5 4
  97.0658 8165.2 5
  109.0659 7740.2 5
  111.0815 279741.8 204
  123.0814 10568 7
  137.0972 179708.5 131
  139.1128 1367490 999
  141.0919 3322.1 2
  157.1233 18478.6 13
  183.1026 222370 162
  201.1132 57478.1 41
//