MassBank Record: SM854852



 Bezafibrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM854852
RECORD_TITLE: Bezafibrate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8548

CH$NAME: Bezafibrate CH$NAME: 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H20ClNO4 CH$EXACT_MASS: 361.10809 CH$SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O CH$IUPAC: InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) CH$LINK: CAS 41859-67-0 CH$LINK: CHEBI 47612 CH$LINK: KEGG D01366 CH$LINK: PUBCHEM CID:39042 CH$LINK: INCHIKEY IIBYAHWJQTYFKB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 35728
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.436 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 360.1007 MS$FOCUSED_ION: PRECURSOR_M/Z 360.1008 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-2392000000-f4f98f4b89b6ae9a88d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.0278 C2H3N3O- 1 85.0282 -3.8 93.0331 C4H3N3- 1 93.0332 -1.33 119.0495 C6H5N3- 1 119.0489 4.66 154.0065 C7H5ClNO- 2 154.0065 -0.4 162.056 C9H8NO2- 1 162.0561 -0.35 274.064 C15H13ClNO2- 2 274.064 0.07 360.1008 C19H19ClNO4- 1 360.1008 0.01 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 85.0278 2427748.5 241 93.0331 14745 1 119.0495 91193.1 9 154.0065 4123578 410 162.056 90539.2 9 274.064 10045448 999 360.1008 2546059.5 253 //