ACCESSION: MSBNK-LCSB-LU027554
RECORD_TITLE: Dodecanedioic 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 275
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4756
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4755
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dodecanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₂O₄
CH$EXACT_MASS: 230.1518
CH$SMILES: OC(=O)CCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
CH$LINK: CAS 693-23-2
CH$LINK: CHEBI 4676
CH$LINK: KEGG C02678
CH$LINK: LIPIDMAPS LMFA01170009
CH$LINK: PUBCHEM CID:12736
CH$LINK: INCHIKEY TVIDDXQYHWJXFK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12213

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

MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 229.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35072537.23242
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$SPLASH: splash10-02t9-0960000000-4fa294aa50cbe7e4e6f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.01
  69.0347 C4H5O- 1 69.0346 1.64
  71.0503 C4H7O- 1 71.0502 0.34
  80.0268 C5H4O- 1 80.0268 0.71
  81.0347 C5H5O- 1 81.0346 1.25
  83.0504 C5H7O- 1 83.0502 1.68
  99.0816 C6H11O- 1 99.0815 1.08
  139.1129 C9H15O- 1 139.1128 0.66
  165.1285 C11H17O- 1 165.1285 0.22
  167.1442 C11H19O- 1 167.1441 0.34
  183.1394 C11H19O2- 1 183.1391 1.62
  185.1549 C11H21O2- 1 185.1547 0.98
  211.134 C12H19O3- 1 211.134 0.22
  229.1446 C12H21O4- 1 229.1445 0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0346 58971.5 45
  69.0347 12393.7 9
  71.0503 9296.4 7
  80.0268 24790.9 18
  81.0347 11585.2 8
  83.0504 20396.8 15
  99.0816 6298.5 4
  139.1129 38919.6 29
  165.1285 100087.6 76
  167.1442 1309115.1 999
  183.1394 7755.3 5
  185.1549 24800.3 18
  211.134 842394.8 642
  229.1446 241175.8 184
//