ACCESSION: MSBNK-Athens_Univ-AU236205
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 14.520 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$FOCUSED_ION: BASE_PEAK 513.4259
MS$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$SPLASH: splash10-00ps-0394000000-330ac407654ec01a5e31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0435 C5H9O5+ 2 149.0444 -6.22
  167.0544 C8H9NO3+ 1 167.0577 -19.83
  181.0693 C9H11NO3+ 2 181.0733 -22.53
  223.0647 C14H9NO2+ 2 223.0628 8.82
  225.0427 C13H7NO3+ 1 225.042 2.97
  226.0418 C17H6O+ 1 226.0413 2.32
  227.0233 C12H5NO4+ 1 227.0213 8.64
  227.0388 C16H5NO+ 2 227.0366 9.65
  237.0787 C15H11NO2+ 2 237.0784 1.21
  238.0759 C19H10+ 2 238.0777 -7.62
  239.0756 C18H9N+ 3 239.073 11
  283.2642 C18H35O2+ 1 283.2632 3.52
  284.2672 C18H36O2+ 1 284.271 -13.21
  299.059 C19H9NO3+ 1 299.0577 4.37
  342.9956 C22HNO4+ 2 342.99 16.28
  343.9915 C22H2NO4+ 2 343.9978 -18.4
  344.0014 C22H2NO4+ 1 343.9978 10.43
  357.0154 C24H5O4+ 2 357.0182 -7.8
  358.0141 C23H4NO4+ 1 358.0135 1.69
  359.0293 C24H7O4+ 3 359.0339 -12.88
  360.0303 C23H6NO4+ 1 360.0291 3.34
  395.164 C27H23O3+ 2 395.1642 -0.46
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  149.0435 744 476
  167.0544 820 525
  181.0693 716 458
  223.0647 460 294
  225.0427 1560 999
  226.0418 456 292
  227.0233 400 256
  227.0388 452 289
  237.0787 1040 666
  238.0759 396 253
  239.0756 356 227
  283.2642 492 315
  284.2672 324 207
  299.059 608 389
  342.9956 312 199
  343.9915 400 256
  344.0014 300 192
  357.0154 560 358
  358.0141 304 194
  359.0293 396 253
  360.0303 512 327
  395.164 372 238
//