ACCESSION: MSBNK-LCSB-LU042653
RECORD_TITLE: Tridecanedioic 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 426
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 5052
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5051
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tridecanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄O₄
CH$EXACT_MASS: 244.1675
CH$SMILES: OC(=O)CCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
CH$LINK: CAS 505-52-2
CH$LINK: CHEBI 73718
CH$LINK: LIPIDMAPS LMFA01170014
CH$LINK: PUBCHEM CID:10458
CH$LINK: INCHIKEY DXNCZXXFRKPEPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10026

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

MS$FOCUSED_ION: BASE_PEAK 243.1602
MS$FOCUSED_ION: PRECURSOR_M/Z 243.1602
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3360506.941406
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$SPLASH: splash10-003r-0890000000-048380582777b1f2b45f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.99
  83.05 C5H7O- 1 83.0502 -3.46
  153.1284 C10H17O- 1 153.1285 -0.26
  179.1443 C12H19O- 1 179.1441 0.77
  181.1598 C12H21O- 1 181.1598 0.04
  199.1704 C12H23O2- 1 199.1704 0.27
  225.1496 C13H21O3- 1 225.1496 -0.13
  243.1601 C13H23O4- 1 243.1602 -0.45
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0345 7984.1 13
  83.05 1944.5 3
  153.1284 4345.1 7
  179.1443 11512.5 18
  181.1598 605350.1 999
  199.1704 11553.4 19
  225.1496 519667.6 857
  243.1601 129045.1 212
//