MassBank Record: EA015061



 Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015061
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-004r-1900000000-4581a274b45407cbc1a9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0504 C5H7O- 1 83.0502 2.31 93.0347 C6H5O- 1 93.0346 1.41 95.0141 C5H3O2- 1 95.0139 3.02 111.045 C6H7O2- 1 111.0452 -1.02 125.061 C7H9O2- 1 125.0608 1.41 133.0659 C9H9O- 1 133.0659 0.46 135.0815 C9H11O- 1 135.0815 0.01 161.0608 C10H9O2- 1 161.0608 -0.33 163.0402 C9H7O3- 1 163.0401 1 179.0716 C10H11O3- 1 179.0714 1.02 205.0507 C11H9O4- 1 205.0506 0.18 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 83.0504 28491 253 93.0347 9990.1 89 95.0141 13522.2 120 111.045 14900.9 132 125.061 31885.9 284 133.0659 17292.9 154 135.0815 85906.5 765 161.0608 32860.2 292 163.0402 13265.2 118 179.0716 112106.9 999 205.0507 27416.4 244 //