ACCESSION: MSBNK-LCSB-LU047655
RECORD_TITLE: Undecanedioic 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 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 4442
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4441
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 24173756.89844
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$SPLASH: splash10-0udi-3900000000-cb662d0a491d85433784
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.55
  69.0346 C4H5O- 1 69.0346 0.38
  71.0503 C4H7O- 1 71.0502 0.18
  80.0267 C5H4O- 1 80.0268 -0.32
  81.0345 C5H5O- 1 81.0346 -0.89
  83.0501 C5H7O- 1 83.0502 -1.8
  97.0659 C6H9O- 1 97.0659 -0.23
  125.0973 C8H13O- 1 125.0972 0.92
  151.1129 C10H15O- 1 151.1128 0.37
  153.1285 C10H17O- 1 153.1285 0.11
  197.1183 C11H17O3- 1 197.1183 0.13
  215.1288 C11H19O4- 1 215.1289 -0.6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0346 20194.8 216
  69.0346 4106.1 43
  71.0503 5802.3 62
  80.0267 18758.4 200
  81.0345 3599.7 38
  83.0501 4031.5 43
  97.0659 4032.1 43
  125.0973 13227.2 141
  151.1129 19057 204
  153.1285 93298.4 999
  197.1183 36396.1 389
  215.1288 15890 170
//