ACCESSION: MSBNK-Athens_Univ-AU236201
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 14.525 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 513.4252
MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0105900000-34995f5e283fa1168b24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  160.095 C7H14NO3+ 1 160.0968 -11.31
  237.0764 C12H13O5+ 2 237.0757 2.79
  239.0745 C18H9N+ 3 239.073 6.44
  319.2994 C22H39O+ 1 319.2995 -0.6
  320.3006 C21[13]CH39O+ 1 320.3034 -8.83
  337.3104 C22H41O2+ 2 337.3101 0.98
  338.3125 C21[13]CH41O2+ 1 338.314 -4.47
  445.1176 C29H17O5+ 1 445.1071 23.76
  446.1197 C29H18O5+ 1 446.1149 10.8
  447.1152 C28[13]CH18O5+ 1 447.1188 -8.03
  448.1155 C28H18NO5+ 1 448.1179 -5.57
  479.3943 C29H53NO4+ 1 479.3969 -5.52
  495.3833 C29H53NO5+ 1 495.3918 -17.15
  496.4 C29H54NO5+ 1 496.3997 0.8
  497.4019 C28[13]CH54NO5+ 1 497.4036 -3.27
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  160.095 2072 569
  237.0764 712 195
  239.0745 372 102
  319.2994 3184 874
  320.3006 752 206
  337.3104 1608 441
  338.3125 644 176
  445.1176 1356 372
  446.1197 1712 470
  447.1152 688 189
  448.1155 312 85
  479.3943 384 105
  495.3833 636 174
  496.4 3636 999
  497.4019 1288 353
//