MassBank Record: AU236259



 Orlistat; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU236259
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: , Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2362

CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C29H53NO5 CH$EXACT_MASS: 495.3923738 CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 CH$LINK: CAS 96829-58-2 CH$LINK: CHEBI 94686 CH$LINK: PUBCHEM CID:3034010 CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N CH$LINK: CHEMSPIDER 2298564 CH$LINK: COMPTOX DTXSID8023395
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 14.483 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 283.2638 MS$FOCUSED_ION: PRECURSOR_M/Z 494.3851 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0a4i-0900000000-86163eb601fba88cc48d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 140.0718 C7H10NO2- 2 140.0717 0.4 141.0735 C6[13]CH10NO2- 1 141.0745 -7.45 158.0817 C7H12NO3- 1 158.0823 -3.76 159.0853 C6[13]CH12NO3- 1 159.0851 1.2 238.1801 C14H24NO2- 2 238.1813 -4.76 266.173 C15H24NO3- 2 266.1762 -11.74 266.1826 C15H24NO3- 2 266.1762 24.04 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 140.0718 3456 419 141.0735 356 43 158.0817 8236 999 159.0853 716 86 238.1801 312 37 266.173 380 46 266.1826 452 54 //

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