MassBank Record: EA015007



 Trinexapac; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015007
RECORD_TITLE: Trinexapac; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-02tj-9300000000-b695bbfa30df47814f14 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.73 53.0385 C4H5+ 1 53.0386 -0.69 55.018 C3H3O+ 1 55.0178 3.43 65.0386 C5H5+ 1 65.0386 0.21 67.0179 C4H3O+ 1 67.0178 1.62 67.0543 C5H7+ 1 67.0542 0.5 68.9971 C3HO2+ 1 68.9971 0.35 69.0335 C4H5O+ 1 69.0335 0.13 71.0127 C3H3O2+ 1 71.0128 -0.08 77.0387 C6H5+ 1 77.0386 1.99 79.0543 C6H7+ 1 79.0542 0.42 81.0335 C5H5O+ 1 81.0335 -0.26 81.0699 C6H9+ 1 81.0699 0.16 83.0491 C5H7O+ 1 83.0491 -0.98 85.0284 C4H5O2+ 1 85.0284 -0.19 91.0541 C7H7+ 1 91.0542 -0.95 93.0334 C6H5O+ 1 93.0335 -0.87 95.0128 C5H3O2+ 1 95.0128 0.26 95.0492 C6H7O+ 1 95.0491 0.41 97.0285 C5H5O2+ 1 97.0284 0.66 99.0076 C4H3O3+ 1 99.0077 -0.21 103.054 C8H7+ 1 103.0542 -1.81 105.045 C6H5N2+ 1 105.0447 2.91 105.0699 C8H9+ 1 105.0699 0.6 107.0491 C7H7O+ 1 107.0491 -0.11 109.0283 C6H5O2+ 1 109.0284 -0.7 111.044 C6H7O2+ 1 111.0441 -0.32 113.0233 C5H5O3+ 1 113.0233 0.26 115.0547 C9H7+ 1 115.0542 4.55 119.0491 C8H7O+ 1 119.0491 -0.35 121.0281 C7H5O2+ 1 121.0284 -2.61 121.0396 C6H5N2O+ 1 121.0396 0.01 123.0077 C6H3O3+ 1 123.0077 0.08 123.044 C7H7O2+ 1 123.0441 -0.21 133.065 C9H9O+ 1 133.0648 1.49 137.0234 C7H5O3+ 1 137.0233 0.51 155.0341 C7H7O4+ 1 155.0339 1.13 161.0593 C10H9O2+ 1 161.0597 -2.52 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 53.0022 34701.8 17 53.0385 28034.5 14 55.018 14124.4 7 65.0386 91209.2 46 67.0179 39846.9 20 67.0543 19727.6 10 68.9971 1267706.8 643 69.0335 1425583.6 723 71.0127 555599.1 281 77.0387 37294 18 79.0543 68352.8 34 81.0335 296235.1 150 81.0699 19961.3 10 83.0491 148583.9 75 85.0284 1969176.9 999 91.0541 70290.8 35 93.0334 63560.2 32 95.0128 736386.8 373 95.0492 46325.3 23 97.0285 90771.1 46 99.0076 1309184.5 664 103.054 32341.9 16 105.045 16796.1 8 105.0699 95042.7 48 107.0491 276081.3 140 109.0283 136846.3 69 111.044 1188044.2 602 113.0233 365725.7 185 115.0547 32202.5 16 119.0491 16402.4 8 121.0281 16769.6 8 121.0396 33770.8 17 123.0077 675250.6 342 123.044 34387.8 17 133.065 49450.6 25 137.0234 262906.3 133 155.0341 49857.3 25 161.0593 23961.9 12 //