ACCESSION: MSBNK-LCSB-LU047653
RECORD_TITLE: Undecanedioic 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 476
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 4432
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4430
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Undecanedioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₀O₄
CH$EXACT_MASS: 216.1362
CH$SMILES: OC(=O)CCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15)
CH$LINK: CAS 1852-04-6
CH$LINK: CHEBI 73713
CH$LINK: LIPIDMAPS LMFA01170007
CH$LINK: PUBCHEM CID:15816
CH$LINK: INCHIKEY LWBHHRRTOZQPDM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15037

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

MS$FOCUSED_ION: BASE_PEAK 429.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 215.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20102486.23047
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$SPLASH: splash10-0udj-0910000000-1145d59ca46aa818b805
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0188 C3H3O- 1 55.0189 -1.8
  57.0345 C3H5O- 1 57.0346 -0.79
  69.0347 C4H5O- 1 69.0346 1.15
  71.0503 C4H7O- 1 71.0502 0.61
  80.0266 C5H4O- 1 80.0268 -1.65
  83.0504 C5H7O- 1 83.0502 1.96
  97.0658 C6H9O- 1 97.0659 -0.78
  99.0816 C6H11O- 1 99.0815 0.55
  125.0971 C8H13O- 1 125.0972 -0.54
  137.0971 C9H13O- 1 137.0972 -0.32
  151.1128 C10H15O- 1 151.1128 -0.03
  153.1285 C10H17O- 1 153.1285 -0.19
  171.1391 C10H19O2- 1 171.1391 0.36
  197.1183 C11H17O3- 1 197.1183 -0.33
  215.1288 C11H19O4- 1 215.1289 -0.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0188 4299.3 1
  57.0345 121199.5 35
  69.0347 16272.5 4
  71.0503 22427.1 6
  80.0266 4503.3 1
  83.0504 16936.6 4
  97.0658 4272.2 1
  99.0816 10909.1 3
  125.0971 126574.3 36
  137.0971 8275.7 2
  151.1128 73710.5 21
  153.1285 3451546.8 999
  171.1391 73247.5 21
  197.1183 2620206.2 758
  215.1288 1084979.8 314
//