MassBank Record: EA015112



 Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015112
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 75%; 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 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.9 min AC$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$SPLASH: splash10-014i-9500000000-6c32e069057efc19ffad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.05 68.9971 C3HO2+ 1 68.9971 -0.37 69.0335 C4H5O+ 1 69.0335 -0.02 71.0127 C3H3O2+ 1 71.0128 -0.22 81.0336 C5H5O+ 1 81.0335 0.73 83.049 C5H7O+ 1 83.0491 -1.1 85.0284 C4H5O2+ 1 85.0284 -0.19 95.0127 C5H3O2+ 1 95.0128 -0.38 97.0285 C5H5O2+ 1 97.0284 1.38 99.0077 C4H3O3+ 1 99.0077 0.4 105.0697 C8H9+ 1 105.0699 -1.87 107.0491 C7H7O+ 1 107.0491 -0.48 109.0285 C6H5O2+ 1 109.0284 0.77 111.044 C6H7O2+ 1 111.0441 -0.23 113.0234 C5H5O3+ 1 113.0233 0.79 123.0076 C6H3O3+ 1 123.0077 -0.41 123.0441 C7H7O2+ 1 123.0441 0.6 133.0649 C9H9O+ 1 133.0648 1.04 137.0232 C7H5O3+ 1 137.0233 -0.73 137.0597 C8H9O2+ 1 137.0597 0.03 139.039 C7H7O3+ 1 139.039 0.14 151.0758 C9H11O2+ 1 151.0754 3.07 155.034 C7H7O4+ 1 155.0339 0.48 165.0182 C8H5O4+ 1 165.0182 0.03 179.07 C10H11O3+ 1 179.0703 -1.51 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 65.0387 2684.9 12 68.9971 61068.1 288 69.0335 211158.1 999 71.0127 4127.8 19 81.0336 10015.6 47 83.049 7386.6 34 85.0284 22041.7 104 95.0127 11297.7 53 97.0285 3052.9 14 99.0077 6273.8 29 105.0697 3468.6 16 107.0491 2411.9 11 109.0285 8626.1 40 111.044 47508.5 224 113.0234 6904.9 32 123.0076 23061 109 123.0441 4183.4 19 133.0649 3165.3 14 137.0232 43522.4 205 137.0597 4344.4 20 139.039 20268.2 95 151.0758 3382.3 16 155.034 7644.3 36 165.0182 11766.9 55 179.07 4892.8 23 //