ACCESSION: MSBNK-LCSB-LU027553
RECORD_TITLE: Dodecanedioic acid; LC-ESI-QFT; MS2; CE: 45; 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 4745
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4744
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 33745037.71289
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$SPLASH: splash10-03xr-0790000000-911275a0142e655fa2d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.19
  69.0346 C4H5O- 1 69.0346 0.42
  71.0502 C4H7O- 1 71.0502 -0.84
  80.0266 C5H4O- 1 80.0268 -1.48
  83.0503 C5H7O- 1 83.0502 0.49
  99.0816 C6H11O- 1 99.0815 0.31
  139.1128 C9H15O- 1 139.1128 -0.11
  165.1285 C11H17O- 1 165.1285 -0.15
  167.1441 C11H19O- 1 167.1441 -0.39
  183.1391 C11H19O2- 1 183.1391 0.21
  185.1547 C11H21O2- 1 185.1547 -0.09
  211.1339 C12H19O3- 1 211.134 -0.43
  229.1444 C12H21O4- 1 229.1445 -0.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0345 82453.6 16
  69.0346 11631.6 2
  71.0502 13960.4 2
  80.0266 8717.1 1
  83.0503 24986.2 4
  99.0816 7466.7 1
  139.1128 77655.9 15
  165.1285 142348.5 28
  167.1441 4839702.5 964
  183.1391 6813.4 1
  185.1547 118275 23
  211.1339 5011253.5 999
  229.1444 1637426.6 326
//