ACCESSION: MSBNK-Athens_Univ-AU236206
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: Ramp 25.5-38.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 25.5-38.3 eV
AC$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 14.514 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$FOCUSED_ION: BASE_PEAK 102.1282
MS$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$SPLASH: splash10-0bu9-0579000000-c5ead9eb678946358baa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0921 C6H12NO+ 1 114.0913 6.5
  132.1011 C6H14NO2+ 2 132.1019 -6.28
  133.0845 C6H13O3+ 1 133.0859 -10.88
  137.131 C10H17+ 1 137.1325 -10.83
  142.0848 C4H14O5+ 2 142.0836 8.97
  149.0424 C5H9O5+ 1 149.0444 -14.08
  151.1476 C11H19+ 1 151.1481 -3.28
  160.0951 C7H14NO3+ 1 160.0968 -10.79
  167.0555 C8H9NO3+ 1 167.0577 -12.98
  177.1102 C8H17O4+ 1 177.1121 -10.84
  179.1425 C12H19O+ 1 179.143 -2.79
  181.0712 C9H11NO3+ 1 181.0733 -11.75
  193.1934 C14H25+ 1 193.1951 -8.54
  217.1329 C10H19NO4+ 1 217.1309 9.58
  223.0629 C14H9NO2+ 2 223.0628 0.49
  224.0607 C18H8+ 2 224.0621 -6.08
  225.0424 C13H7NO3+ 1 225.042 1.6
  226.045 C17H6O+ 2 226.0413 16.19
  237.0787 C15H11NO2+ 2 237.0784 1.01
  238.0792 C19H10+ 2 238.0777 6.28
  239.0757 C18H9N+ 3 239.073 11.35
  283.1752 C15H25NO4+ 2 283.1778 -9.34
  283.2597 C18H35O2+ 1 283.2632 -12.12
  291.307 C21H39+ 3 291.3046 8.09
  299.0613 C19H9NO3+ 1 299.0577 12
  301.2869 C22H37+ 2 301.289 -7.02
  319.2996 C22H39O+ 1 319.2995 0.15
  320.3008 C21H38NO+ 2 320.2948 18.82
  337.3079 C22H41O2+ 1 337.3101 -6.46
  357.0142 C24H5O4+ 3 357.0182 -11.28
  358.0139 C23H4NO4+ 2 358.0135 1.06
  359.0281 C23H5NO4+ 3 359.0213 18.85
  360.0291 C22[13]CH5NO4+ 1 360.0252 10.79
  361.0276 C27H5O2+ 1 361.0284 -2.13
  394.1676 C23H24NO5+ 1 394.1649 6.85
  395.1738 C22[13]CH24NO5+ 1 395.1688 12.72
  429.0935 C28H15NO4+ 1 429.0996 -14.17
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  114.0921 308 95
  132.1011 508 157
  133.0845 596 184
  137.131 340 105
  142.0848 508 157
  149.0424 372 115
  151.1476 364 112
  160.0951 572 177
  167.0555 612 189
  177.1102 456 141
  179.1425 364 112
  181.0712 932 289
  193.1934 648 201
  217.1329 388 120
  223.0629 968 300
  224.0607 432 134
  225.0424 936 290
  226.045 348 107
  237.0787 2176 675
  238.0792 720 223
  239.0757 396 122
  283.1752 512 158
  283.2597 904 280
  291.307 472 146
  299.0613 396 122
  301.2869 480 148
  319.2996 608 188
  320.3008 312 96
  337.3079 312 96
  357.0142 716 222
  358.0139 444 137
  359.0281 3220 999
  360.0291 1024 317
  361.0276 1080 335
  394.1676 1312 407
  395.1738 484 150
  429.0935 472 146
//