ACCESSION: MSBNK-UFZ-WANA239903B085PH
RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 495.392373796
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.563 min

MS$FOCUSED_ION: BASE_PEAK 496.4012
MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11925274
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 3.11.2

PK$SPLASH: splash10-014i-0209000000-dc9e8f311751947b5736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.1901 C10H24N+ 1 158.1903 -1.44
  319.3003 C22H39O+ 1 319.2995 2.41
  337.31 C22H41O2+ 1 337.3101 -0.27
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  158.1901 1111.7 451
  319.3003 2458.6 999
  337.31 1162.6 472
//