ACCESSION: MSBNK-LCSB-LU005355
RECORD_TITLE: Trinexapac-ethyl; 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 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 4433
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4431
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 497798.9394531
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: splash10-0a59-4900000000-5fe457d8f9e3f8c2cbe2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0397 C5H5- 1 65.0397 -0.05
67.0188 C4H3O- 1 67.0189 -1.55
83.0502 C5H7O- 1 83.0502 -0.58
85.0296 C4H5O2- 1 85.0295 0.78
91.0189 C6H3O- 1 91.0189 -0.96
93.0346 C6H5O- 1 93.0346 0.36
95.0138 C5H3O2- 1 95.0139 -0.4
107.0503 C7H7O- 1 107.0502 0.77
109.0296 C6H5O2- 1 109.0295 0.69
111.0453 C6H7O2- 1 111.0452 1.01
121.0297 C7H5O2- 1 121.0295 1.82
122.0373 C7H6O2- 1 122.0373 -0.3
133.066 C9H9O- 1 133.0659 0.54
135.0088 C7H3O3- 1 135.0088 0.6
135.0454 C8H7O2- 1 135.0452 1.78
135.082 C9H11O- 1 135.0815 3.19
137.0608 C8H9O2- 1 137.0608 0.24
159.0447 C10H7O2- 1 159.0452 -2.68
163.0402 C9H7O3- 1 163.0401 0.87
177.0557 C10H9O3- 1 177.0557 -0.38
179.0718 C10H11O3- 1 179.0714 2.39
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0397 4716.9 254
67.0188 3030.5 163
83.0502 8679.7 468
85.0296 2234.3 120
91.0189 4711.6 254
93.0346 3232.9 174
95.0138 6772.9 365
107.0503 5974.7 322
109.0296 18506.3 999
111.0453 3714.9 200
121.0297 2514 135
122.0373 1984.7 107
133.066 5510.8 297
135.0088 4322.5 233
135.0454 3444.9 185
135.082 2016.7 108
137.0608 5973.4 322
159.0447 1787.2 96
163.0402 2325.1 125
177.0557 4290.1 231
179.0718 1632.7 88
//
