MassBank Record: EA015054



 Trinexapac; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015054
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 150

CH$NAME: Trinexapac CH$NAME: 4-[Cyclopropyl(hydroxy)methylene]-3,5-dioxocyclohexanecarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H12O5 CH$EXACT_MASS: 224.0685 CH$SMILES: C(C1)C1C(O)=C(C(=O)CC2C(=O)O)C(=O)C2 CH$IUPAC: InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,14H,1-4H2,(H,15,16)/b10-9- CH$LINK: CAS 104273-73-6 CH$LINK: PUBCHEM CID:14371531 CH$LINK: INCHIKEY DFFWZNDCNBOKDI-KTKRTIGZSA-N CH$LINK: CHEMSPIDER 10469309
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0619 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0612 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00bi-0940000000-382f7f472cbc71bd9810 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0504 C5H7O- 1 83.0502 2.19 95.0139 C5H3O2- 1 95.0139 0.92 107.0506 C7H7O- 1 107.0502 3.38 125.061 C7H9O2- 1 125.0608 1.49 135.0815 C9H11O- 1 135.0815 -0.21 161.0613 C10H9O2- 1 161.0608 2.84 179.0714 C10H11O3- 1 179.0714 0.29 205.0507 C11H9O4- 1 205.0506 0.57 223.0615 C11H11O5- 1 223.0612 1.18 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 83.0504 42561.3 187 95.0139 16121.9 70 107.0506 22607.1 99 125.061 41004.4 180 135.0815 226883.7 999 161.0613 37384.7 164 179.0714 211883.6 932 205.0507 105988.5 466 223.0615 159621.7 702 //