MassBank Record: EA015012



 Trinexapac; 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: EA015012
RECORD_TITLE: Trinexapac; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min AC$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$SPLASH: splash10-029j-9600000000-395edc41e29d2aa6c704 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0021 C3HO+ 1 53.0022 -1.91 53.0385 C4H5+ 1 53.0386 -1.07 57.0336 C3H5O+ 1 57.0335 2.26 65.0386 C5H5+ 1 65.0386 0.05 67.0178 C4H3O+ 1 67.0178 -0.17 67.0543 C5H7+ 1 67.0542 1.39 68.9971 C3HO2+ 1 68.9971 0.35 69.0335 C4H5O+ 1 69.0335 0.56 71.0128 C3H3O2+ 1 71.0128 0.2 79.0542 C6H7+ 1 79.0542 0.3 81.0335 C5H5O+ 1 81.0335 -0.01 81.0698 C6H9+ 1 81.0699 -0.45 83.0491 C5H7O+ 1 83.0491 -0.26 85.0284 C4H5O2+ 1 85.0284 0.05 91.0542 C7H7+ 1 91.0542 -0.18 93.0335 C6H5O+ 1 93.0335 0.2 93.0698 C7H9+ 1 93.0699 -1.04 95.0128 C5H3O2+ 1 95.0128 0.15 97.0284 C5H5O2+ 1 97.0284 0.04 99.0077 C4H3O3+ 1 99.0077 0.1 103.0542 C8H7+ 1 103.0542 0.13 105.07 C8H9+ 1 105.0699 0.7 107.0491 C7H7O+ 1 107.0491 0.08 109.0284 C6H5O2+ 1 109.0284 -0.15 109.0648 C7H9O+ 1 109.0648 -0.01 111.044 C6H7O2+ 1 111.0441 -0.23 113.0233 C5H5O3+ 1 113.0233 0 115.0542 C9H7+ 1 115.0542 0.12 119.0491 C8H7O+ 1 119.0491 -0.51 121.0284 C7H5O2+ 1 121.0284 -0.46 121.0396 C6H5N2O+ 1 121.0396 -0.16 123.0077 C6H3O3+ 1 123.0077 0.08 123.044 C7H7O2+ 1 123.0441 -0.54 127.039 C6H7O3+ 1 127.039 0.39 133.0647 C9H9O+ 1 133.0648 -0.46 137.0233 C7H5O3+ 1 137.0233 0 139.0389 C7H7O3+ 1 139.039 -0.15 141.0182 C6H5O4+ 1 141.0182 -0.11 151.0391 C8H7O3+ 1 151.039 0.79 155.034 C7H7O4+ 1 155.0339 0.68 157.0501 C7H9O4+ 1 157.0495 3.79 159.0288 C6H7O5+ 1 159.0288 0.13 161.0597 C10H9O2+ 1 161.0597 -0.22 165.0183 C8H5O4+ 1 165.0182 0.21 179.0701 C10H11O3+ 1 179.0703 -0.73 183.0288 C8H7O5+ 1 183.0288 0.06 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 53.0021 12984.8 7 53.0385 8206.7 4 57.0336 7225.3 4 65.0386 19446.9 11 67.0178 22038.6 12 67.0543 12107.8 7 68.9971 482112.3 281 69.0335 1431668.4 835 71.0128 234062.1 136 79.0542 22692.3 13 81.0335 143405.9 83 81.0698 8231.3 4 83.0491 69767.6 40 85.0284 1712420.9 999 91.0542 27830.9 16 93.0335 25283.2 14 93.0698 7968.3 4 95.0128 331547.6 193 97.0284 79703.8 46 99.0077 658271.5 384 103.0542 9819.8 5 105.07 57122 33 107.0491 206146 120 109.0284 100825.9 58 109.0648 12560 7 111.044 1288970.1 751 113.0233 645051.7 376 115.0542 11274 6 119.0491 13670.9 7 121.0284 16604.4 9 121.0396 33522.5 19 123.0077 583360.8 340 123.044 29724.2 17 127.039 21170.5 12 133.0647 46552.7 27 137.0233 266177.9 155 139.0389 22792.5 13 141.0182 81703.4 47 151.0391 9381.2 5 155.034 70622.9 41 157.0501 10171.2 5 159.0288 18739.7 10 161.0597 26179.5 15 165.0183 114509.8 66 179.0701 16674.2 9 183.0288 45142.2 26 //