ACCESSION: MSBNK-LCSB-LU027555
RECORD_TITLE: Dodecanedioic 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 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 4743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4739
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 32155686.08008
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$SPLASH: splash10-014i-5940000000-d01b340287eb7349c5dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 -0.32
  69.0347 C4H5O- 1 69.0346 1.08
  71.0503 C4H7O- 1 71.0502 0.66
  80.0269 C5H4O- 1 80.0268 1.18
  81.0347 C5H5O- 1 81.0346 1.81
  83.0503 C5H7O- 1 83.0502 1.31
  139.1133 C9H15O- 1 139.1128 3.07
  165.1286 C11H17O- 1 165.1285 0.68
  167.1441 C11H19O- 1 167.1441 -0.02
  211.1341 C12H19O3- 1 211.134 0.66
  229.1446 C12H21O4- 1 229.1445 0.08
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0346 19750.2 233
  69.0347 6568.7 77
  71.0503 4213.5 49
  80.0269 16401 193
  81.0347 6179.4 73
  83.0503 6360.4 75
  139.1133 4885.6 57
  165.1286 15826.9 187
  167.1441 84492.6 999
  211.1341 41007.1 484
  229.1446 15065.6 178
//