ACCESSION: MSBNK-LCSB-LU005353
RECORD_TITLE: Trinexapac-ethyl; 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 53
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4078
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4076
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.193 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 284.0962
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 388423.9350586
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$SPLASH: splash10-0gz0-0920000000-adf5eeb4e96e9eb5ae97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0502 C5H7O- 1 83.0502 -0.27
  85.0296 C4H5O2- 1 85.0295 0.61
  95.0138 C5H3O2- 1 95.0139 -0.5
  107.0502 C7H7O- 1 107.0502 -0.49
  109.0295 C6H5O2- 1 109.0295 -0.48
  122.0373 C7H6O2- 1 122.0373 -0.32
  133.0658 C9H9O- 1 133.0659 -0.4
  135.009 C7H3O3- 1 135.0088 2.05
  137.0608 C8H9O2- 1 137.0608 0.01
  161.0609 C10H9O2- 1 161.0608 0.62
  163.0399 C9H7O3- 1 163.0401 -1.07
  177.0558 C10H9O3- 1 177.0557 0.5
  179.1074 C11H15O2- 1 179.1078 -1.99
  183.0661 C9H11O4- 1 183.0663 -1.11
  205.0504 C11H9O4- 1 205.0506 -1.22
  251.0926 C13H15O5- 1 251.0925 0.38
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0502 10777.3 174
  85.0296 3171.8 51
  95.0138 10118.1 163
  107.0502 3878.3 62
  109.0295 19223 310
  122.0373 2837.2 45
  133.0658 31181.3 503
  135.009 4923.2 79
  137.0608 61825.9 999
  161.0609 23817.1 384
  163.0399 11167.6 180
  177.0558 45876 741
  179.1074 2979 48
  183.0661 10446 168
  205.0504 8025.3 129
  251.0926 46316.3 748
//