ACCESSION: MSBNK-LCSB-LU005354
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-QFT; MS2; CE: 60; 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 4395
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4390
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 396134.7714844
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$SPLASH: splash10-06ui-2900000000-96273be6f915776d1ff6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0396 C5H5- 1 65.0397 -1.11
  67.0191 C4H3O- 1 67.0189 1.76
  83.0502 C5H7O- 1 83.0502 0.06
  85.0296 C4H5O2- 1 85.0295 0.69
  91.0189 C6H3O- 1 91.0189 -0.37
  93.0346 C6H5O- 1 93.0346 0.12
  95.0139 C5H3O2- 1 95.0139 0.73
  107.0501 C7H7O- 1 107.0502 -0.87
  109.0296 C6H5O2- 1 109.0295 0.62
  111.0449 C6H7O2- 1 111.0452 -1.88
  119.0501 C8H7O- 1 119.0502 -1.17
  122.0373 C7H6O2- 1 122.0373 -0.36
  133.0659 C9H9O- 1 133.0659 -0.26
  135.0088 C7H3O3- 1 135.0088 0.26
  135.0452 C8H7O2- 1 135.0452 0.31
  135.0815 C9H11O- 1 135.0815 -0.65
  137.0245 C7H5O3- 1 137.0244 0.86
  137.0609 C8H9O2- 1 137.0608 0.47
  159.0454 C10H7O2- 1 159.0452 1.74
  161.0607 C10H9O2- 1 161.0608 -0.91
  163.0401 C9H7O3- 1 163.0401 0.4
  177.0558 C10H9O3- 1 177.0557 0.66
  179.0714 C10H11O3- 1 179.0714 0.43
  183.0663 C9H11O4- 1 183.0663 -0.04
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.0396 2303.9 110
  67.0191 2680.8 128
  83.0502 9188.3 440
  85.0296 3558.6 170
  91.0189 4194.2 200
  93.0346 4153 198
  95.0139 6919.8 331
  107.0501 4630.2 221
  109.0296 15899.2 761
  111.0449 4704.1 225
  119.0501 1576.5 75
  122.0373 2695.3 129
  133.0659 11426 547
  135.0088 5218.8 250
  135.0452 3128.4 149
  135.0815 4455 213
  137.0245 2441.6 116
  137.0609 20850.1 999
  159.0454 3637.2 174
  161.0607 6464.7 309
  163.0401 5088.6 243
  177.0558 16839.9 806
  179.0714 3438.4 164
  183.0663 3592 172
//