MassBank Record: EA015113



 Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA015113
RECORD_TITLE: Trinexapac-ethyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-014i-9200000000-aa8a0afece58791f6be6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -1.02 68.9971 C3HO2+ 1 68.9971 -0.66 69.0335 C4H5O+ 1 69.0335 -0.45 71.0127 C3H3O2+ 1 71.0128 -0.36 79.0541 C6H7+ 1 79.0542 -1.1 81.0334 C5H5O+ 1 81.0335 -0.88 83.0491 C5H7O+ 1 83.0491 -0.86 85.0283 C4H5O2+ 1 85.0284 -0.77 91.0542 C7H7+ 1 91.0542 -0.73 93.0334 C6H5O+ 1 93.0335 -0.87 95.0127 C5H3O2+ 1 95.0128 -0.8 99.0076 C4H3O3+ 1 99.0077 -0.71 105.0698 C8H9+ 1 105.0699 -1.11 107.0489 C7H7O+ 1 107.0491 -1.88 109.0283 C6H5O2+ 1 109.0284 -0.88 111.044 C6H7O2+ 1 111.0441 -0.68 123.0076 C6H3O3+ 1 123.0077 -0.49 123.0439 C7H7O2+ 1 123.0441 -1.02 137.0232 C7H5O3+ 1 137.0233 -0.88 139.0388 C7H7O3+ 1 139.039 -1.15 155.0338 C7H7O4+ 1 155.0339 -0.42 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.0385 3714.6 28 68.9971 70016.5 543 69.0335 128762.5 999 71.0127 4606.4 35 79.0541 2536.1 19 81.0334 10924.1 84 83.0491 3980.4 30 85.0283 17447.1 135 91.0542 2310.1 17 93.0334 2244.2 17 95.0127 14665 113 99.0076 9604.6 74 105.0698 2486.8 19 107.0489 3117.2 24 109.0283 5628.8 43 111.044 25526.5 198 123.0076 13394.8 103 123.0439 2051 15 137.0232 14055.5 109 139.0388 7666.5 59 155.0338 3130.4 24 //