MassBank Record: EA015105



 Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015105
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 60%; 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 151

CH$NAME: Trinexapac-ethyl CH$NAME: 4-[cyclopropyl(hydroxy)methylene]-3,5-diketo-cyclohexanecarboxylic acid ethyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H16O5 CH$EXACT_MASS: 252.0992 CH$SMILES: CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 CH$IUPAC: InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/b12-11- CH$LINK: CAS 95266-40-3 CH$LINK: PUBCHEM CID:92421 CH$LINK: INCHIKEY RVKCCVTVZORVGD-QXMHVHEDSA-N CH$LINK: CHEMSPIDER 83439
AC$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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1073 MS$FOCUSED_ION: PRECURSOR_M/Z 253.1071 MS$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$SPLASH: splash10-014i-7900000000-860652d3335aab236d76 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 68.9971 C3HO2+ 1 68.9971 -0.23 69.0335 C4H5O+ 1 69.0335 -0.16 71.0126 C3H3O2+ 1 71.0128 -1.77 81.0334 C5H5O+ 1 81.0335 -0.88 83.0491 C5H7O+ 1 83.0491 -0.14 85.0284 C4H5O2+ 1 85.0284 -0.66 95.0126 C5H3O2+ 1 95.0128 -1.32 97.0282 C5H5O2+ 1 97.0284 -1.71 99.0081 C4H3O3+ 1 99.0077 4.44 105.0697 C8H9+ 1 105.0699 -1.68 107.0494 C7H7O+ 1 107.0491 2.14 109.0284 C6H5O2+ 1 109.0284 0.13 109.0647 C7H9O+ 1 109.0648 -1.02 111.044 C6H7O2+ 1 111.0441 -0.5 113.0235 C5H5O3+ 1 113.0233 1.77 121.0285 C7H5O2+ 1 121.0284 0.94 121.0399 C6H5N2O+ 1 121.0396 1.91 123.0077 C6H3O3+ 1 123.0077 0.48 123.0438 C7H7O2+ 1 123.0441 -2.16 133.0651 C9H9O+ 1 133.0648 1.94 137.0233 C7H5O3+ 1 137.0233 -0.44 137.06 C8H9O2+ 1 137.0597 1.85 139.0389 C7H7O3+ 1 139.039 -0.29 141.0178 C6H5O4+ 1 141.0182 -3.01 151.0756 C9H11O2+ 1 151.0754 1.75 155.0337 C7H7O4+ 1 155.0339 -1.45 161.0594 C10H9O2+ 1 161.0597 -2.02 165.0183 C8H5O4+ 1 165.0182 0.33 179.0703 C10H11O3+ 1 179.0703 0.16 183.0288 C8H7O5+ 1 183.0288 0.06 185.0809 C9H13O4+ 1 185.0808 0.57 207.0659 C11H11O4+ 1 207.0652 3.31 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 68.9971 52158.9 110 69.0335 471879.4 999 71.0126 2735.6 5 81.0334 7807.1 16 83.0491 8640.5 18 85.0284 22931.2 48 95.0126 6532.6 13 97.0282 4603.1 9 99.0081 2932 6 105.0697 6998.9 14 107.0494 5613.7 11 109.0284 20666.3 43 109.0647 2992.3 6 111.044 97884.9 207 113.0235 12247.2 25 121.0285 4844.8 10 121.0399 4156 8 123.0077 22261.6 47 123.0438 4869.9 10 133.0651 9938.5 21 137.0233 124442 263 137.06 9661.3 20 139.0389 107676.5 227 141.0178 4773.8 10 151.0756 13106.8 27 155.0337 26658.4 56 161.0594 6802.1 14 165.0183 95566.9 202 179.0703 48600.1 102 183.0288 22608.1 47 185.0809 9383.7 19 207.0659 16521.5 34 //