MassBank Record: EA015051



 Trinexapac; 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: EA015051
RECORD_TITLE: Trinexapac; 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 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 NEGATIVE 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$CHROMATOGRAPHY: RETENTION_TIME 6.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.0619 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0612 MS$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$SPLASH: splash10-000i-0900000000-b059921eb9017ec32de4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0505 C5H7O- 1 83.0502 3.15 93.0348 C6H5O- 1 93.0346 2.17 95.014 C5H3O2- 1 95.0139 1.65 107.0504 C7H7O- 1 107.0502 1.7 109.0296 C6H5O2- 1 109.0295 1.26 125.061 C7H9O2- 1 125.0608 1.65 133.066 C9H9O- 1 133.0659 1.14 135.0821 C9H11O- 1 135.0815 3.79 137.0246 C7H5O3- 1 137.0244 1.33 161.0613 C10H9O2- 1 161.0608 3.15 179.0717 C10H11O3- 1 179.0714 1.74 205.0508 C11H9O4- 1 205.0506 0.92 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 83.0505 90579.1 15 85.0297 102330.0682 17 93.0348 45951.9 7 95.014 349514.7 60 106.0425 172228.7953 29 107.0504 1004877.3 174 109.0296 70543.2 12 120.0583 151400.4796 26 125.061 187329.5 32 133.066 117625.2 20 135.0821 5765678.2 999 137.0246 1130985.6 195 161.0613 73615.2 12 179.0717 2339759.6 405 205.0508 1181970 204 //