ACCESSION: MSBNK-LCSB-LU005352
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 53
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4447
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4445
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Trinexapac-ethyl
CH$NAME: ethyl 4-[cyclopropyl(hydroxy)methylidene]-3,5-dioxocyclohexane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆O₅
CH$EXACT_MASS: 252.0998
CH$SMILES: CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3
CH$LINK: CAS 95266-40-3
CH$LINK: CHEBI 81817
CH$LINK: PUBCHEM CID:92421
CH$LINK: INCHIKEY RVKCCVTVZORVGD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 26502395

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.175 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 193.0869
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 339929.1835937
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$SPLASH: splash10-0udi-0690000000-89aa254cc388b59e8aa8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0346 C3H5O- 1 57.0346 0.14
  95.014 C5H3O2- 1 95.0139 1.29
  109.0295 C6H5O2- 1 109.0295 0.27
  119.0503 C8H7O- 1 119.0502 0.24
  133.066 C9H9O- 1 133.0659 0.66
  135.0452 C8H7O2- 1 135.0452 0.09
  135.0815 C9H11O- 1 135.0815 -0.2
  137.0608 C8H9O2- 1 137.0608 0.13
  141.0556 C7H9O3- 1 141.0557 -0.69
  159.0449 C10H7O2- 1 159.0452 -1.72
  161.0608 C10H9O2- 1 161.0608 -0.25
  163.0401 C9H7O3- 1 163.0401 0.31
  177.0559 C10H9O3- 1 177.0557 0.83
  179.0714 C10H11O3- 1 179.0714 0
  183.0661 C9H11O4- 1 183.0663 -0.96
  205.0506 C11H9O4- 1 205.0506 -0.19
  207.1028 C12H15O3- 1 207.1027 0.53
  251.0926 C13H15O5- 1 251.0925 0.53
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0346 2764.5 18
  95.014 2282.4 15
  109.0295 3295.8 21
  119.0503 1908.5 12
  133.066 23835.9 157
  135.0452 3021.7 19
  135.0815 6320.3 41
  137.0608 22369.7 147
  141.0556 1887.5 12
  159.0449 1879.1 12
  161.0608 14349.3 94
  163.0401 5473.2 36
  177.0559 18217.4 120
  179.0714 5962.7 39
  183.0661 4951.7 32
  205.0506 10765 71
  207.1028 3851.5 25
  251.0926 151052.4 999
//