ACCESSION: MSBNK-Athens_Univ-AU236204
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 14.499 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$FOCUSED_ION: BASE_PEAK 513.4265
MS$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$SPLASH: splash10-0bti-0279000000-ff204fca0dfa433d2538
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.1002 C3H16O5+ 2 132.0992 7.18
  133.0852 C6H13O3+ 1 133.0859 -5.39
  137.1316 C10H17+ 1 137.1325 -6.45
  167.0544 C8H9NO3+ 1 167.0577 -19.9
  181.0696 C9H11NO3+ 1 181.0733 -20.51
  223.0622 C14H9NO2+ 2 223.0628 -2.45
  225.0432 C13H7NO3+ 1 225.042 5.11
  226.0415 C17H6O+ 1 226.0413 0.69
  237.0787 C15H11NO2+ 2 237.0784 0.99
  238.0798 C19H10+ 2 238.0777 8.94
  239.0772 C11H13NO5+ 2 239.0788 -6.6
  283.2655 C18H35O2+ 2 283.2632 8.19
  284.2654 C18H36O2+ 2 284.271 -19.5
  299.0635 C19H9NO3+ 2 299.0577 19.55
  300.0578 C23H8O+ 1 300.057 2.91
  342.9954 C22HNO4+ 2 342.99 15.64
  357.0113 C23H3NO4+ 2 357.0057 15.79
  359.0269 C23H5NO4+ 2 359.0213 15.63
  360.028 C23H6NO4+ 2 360.0291 -3.19
  361.0254 C27H5O2+ 1 361.0284 -8.45
  361.0437 C24H9O4+ 3 361.0495 -16.22
  394.1666 C23H24NO5+ 1 394.1649 4.26
  395.172 C23H25NO5+ 2 395.1727 -1.8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  132.1002 416 221
  133.0852 320 170
  137.1316 328 174
  167.0544 684 363
  181.0696 432 229
  223.0622 512 272
  225.0432 1144 607
  226.0415 504 267
  237.0787 1332 707
  238.0798 676 359
  239.0772 612 325
  283.2655 1068 567
  284.2654 376 199
  299.0635 648 344
  300.0578 384 204
  342.9954 524 278
  357.0113 768 408
  359.0269 1880 999
  360.028 1448 769
  361.0254 1004 533
  361.0437 472 250
  394.1666 1024 544
  395.172 604 320
//