MassBank Record: EA015003



 Trinexapac; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015003
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 30%; 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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (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 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$SPLASH: splash10-00or-5790000000-cae060ebba3cf64b3bd5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0335 C4H5O+ 1 69.0335 0.56 83.0491 C5H7O+ 1 83.0491 -0.98 85.0283 C4H5O2+ 1 85.0284 -1.24 97.0287 C5H5O2+ 1 97.0284 3.44 107.0493 C7H7O+ 1 107.0491 1.58 111.044 C6H7O2+ 1 111.0441 -0.05 113.0233 C5H5O3+ 1 113.0233 -0.53 123.0075 C6H3O3+ 1 123.0077 -1.06 129.0548 C6H9O3+ 1 129.0546 1.24 137.0233 C7H5O3+ 1 137.0233 -0.3 139.039 C7H7O3+ 1 139.039 0 141.0182 C6H5O4+ 1 141.0182 0.11 151.0751 C9H11O2+ 1 151.0754 -1.96 155.0338 C7H7O4+ 1 155.0339 -0.42 157.0495 C7H9O4+ 1 157.0495 -0.22 159.0292 C6H7O5+ 1 159.0288 2.58 165.0182 C8H5O4+ 1 165.0182 0.03 179.0704 C10H11O3+ 1 179.0703 0.95 183.0288 C8H7O5+ 1 183.0288 0.22 197.0811 C10H13O4+ 1 197.0808 1.5 201.0393 C8H9O6+ 1 201.0394 -0.37 207.0651 C11H11O4+ 1 207.0652 -0.17 225.0755 C11H13O5+ 1 225.0757 -1.02 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 69.0335 6390329.9 624 83.0491 26390.1 2 85.0283 84883.6 8 97.0287 41200.5 4 107.0493 53893.3 5 111.044 2121993.6 207 113.0233 257293.9 25 123.0075 66001.8 6 129.0548 102167.9 9 137.0233 131978.8 12 139.039 740166.7 72 141.0182 311242.9 30 151.0751 37057.4 3 155.0338 37538.1 3 157.0495 1240389.2 121 159.0292 51473 5 165.0182 2009112.9 196 179.0704 363702.1 35 183.0288 1732774.8 169 197.0811 81286.4 7 201.0393 327568.3 32 207.0651 888466.3 86 225.0755 10218687.2 999 //