ACCESSION: MSBNK-Athens_Univ-AU236260
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 14.473 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 283.2646
MS$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$SPLASH: splash10-0a4i-0900000000-4a9952eba82d4734c89c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0715 C7H10NO2- 2 140.0717 -1.66
  158.0816 C7H12NO3- 1 158.0823 -4.38
  159.0885 C6[13]CH12NO3- 1 159.0851 21.42
  238.1798 C11H26O5- 2 238.1786 5.13
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  140.0715 1460 400
  158.0816 3640 999
  159.0885 412 113
  238.1798 508 139
//