MassBank Record: EA015101



 Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015101
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$SPLASH: splash10-0a4r-0890000000-363cffd9e5e5b3de055e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0332 C4H5O+ 1 69.0335 -3.78 111.044 C6H7O2+ 1 111.0441 -0.14 139.039 C7H7O3+ 1 139.039 -0.08 157.0862 C8H13O3+ 1 157.0859 1.52 165.0182 C8H5O4+ 1 165.0182 -0.03 179.0702 C10H11O3+ 1 179.0703 -0.17 183.0291 C8H7O5+ 1 183.0288 1.42 183.1014 C10H15O3+ 1 183.1016 -1.04 185.0809 C9H13O4+ 1 185.0808 0.13 207.0652 C11H11O4+ 1 207.0652 0.26 211.06 C10H11O5+ 1 211.0601 -0.66 225.0759 C11H13O5+ 1 225.0757 0.53 225.1119 C12H17O4+ 1 225.1121 -0.91 235.0962 C13H15O4+ 1 235.0965 -1.13 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 69.0332 22501.9 11 111.044 19136.3 9 139.039 128464.8 66 157.0862 4083.1 2 165.0182 89942.6 46 179.0702 182135.1 94 183.0291 17169.7 8 183.1014 7817.2 4 185.0809 1483036.9 767 207.0652 1929776.2 999 211.06 55769.2 28 225.0759 25857.3 13 225.1119 25722.8 13 235.0962 10810.3 5 //