MassBank Record: EA015008



 Trinexapac; LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015008
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 15%; 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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (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 225.0758 MS$FOCUSED_ION: PRECURSOR_M/Z 225.0757 MS$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$SPLASH: splash10-004i-0090000000-ad37834ce2291e56a596 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0335 C4H5O+ 1 69.0335 0.71 111.0441 C6H7O2+ 1 111.0441 0.22 129.0547 C6H9O3+ 1 129.0546 0.62 139.039 C7H7O3+ 1 139.039 0.28 157.0496 C7H9O4+ 1 157.0495 0.35 165.0183 C8H5O4+ 1 165.0182 0.33 183.0288 C8H7O5+ 1 183.0288 0 197.0809 C10H13O4+ 1 197.0808 0.13 201.0394 C8H9O6+ 1 201.0394 0.03 207.0653 C11H11O4+ 1 207.0652 0.46 225.0758 C11H13O5+ 1 225.0757 0.36 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 69.0335 1630150 81 111.0441 95233.1 4 129.0547 27861.1 1 139.039 382720.5 19 157.0496 380844.1 19 165.0183 85250.5 4 183.0288 150707.1 7 197.0809 34164.2 1 201.0394 30791.1 1 207.0653 246910.1 12 225.0758 19945703.2 999 //