ACCESSION: MSBNK-Athens_Univ-AU236202
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 14.505 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$FOCUSED_ION: BASE_PEAK 513.4254
MS$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$SPLASH: splash10-02tl-0859400000-13c7c9ce86a074eb69fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.1016 C6H14NO2+ 2 132.1019 -2.25
  133.0847 C6H13O3+ 1 133.0859 -9.02
  137.1318 C10H17+ 1 137.1325 -4.71
  142.0849 C4H14O5+ 2 142.0836 9.07
  151.1452 C11H19+ 2 151.1481 -19.48
  160.0952 C7H14NO3+ 1 160.0968 -10.32
  161.1017 C7H15NO3+ 1 161.1046 -18.25
  165.1638 C12H21+ 1 165.1638 0.26
  177.1089 C8H17O4+ 1 177.1121 -18.41
  179.1399 C12H19O+ 1 179.143 -17.55
  181.0685 C13H9O+ 1 181.0648 20.62
  191.1818 C14H23+ 2 191.1794 12.62
  193.1943 C14H25+ 1 193.1951 -3.94
  194.1971 C6H28NO5+ 1 194.1962 4.89
  211.2045 C14H27O+ 1 211.2056 -5.19
  223.0639 C14H9NO2+ 2 223.0628 4.88
  224.0623 C18H8+ 2 224.0621 1.3
  237.079 C15H11NO2+ 2 237.0784 2.52
  238.0783 C19H10+ 2 238.0777 2.53
  257.2478 C16H33O2+ 1 257.2475 1.24
  283.1759 C15H25NO4+ 2 283.1778 -6.84
  283.2659 C18H35O2+ 2 283.2632 9.75
  285.2778 C18H37O2+ 1 285.2788 -3.46
  291.3048 C21H39+ 3 291.3046 0.75
  292.3065 C20[13]CH39+ 1 292.3085 -7.06
  301.2864 C22H37+ 2 301.289 -8.44
  319.3008 C22H39O+ 2 319.2995 3.99
  320.2984 C21[13]CH39O+ 1 320.3034 -15.78
  337.3108 C22H41O2+ 2 337.3101 2.19
  338.314 C21[13]CH41O2+ 1 338.314 -0.08
  359.0283 C24H7O4+ 3 359.0339 -15.44
  360.0299 C23H6NO4+ 1 360.0291 2.11
  429.0903 C28H15NO4+ 1 429.0996 -21.61
  430.0879 C28H14O5+ 1 430.0836 10.07
  431.0856 C28H15O5+ 2 431.0914 -13.52
  432.0808 C27H14NO5+ 1 432.0866 -13.42
  437.288 C28H39NO3+ 1 437.2924 -10.13
  445.122 C29H19NO4+ 1 445.1309 -19.98
  446.1171 C29H18O5+ 1 446.1149 5.08
  479.3986 C29H53NO4+ 1 479.3969 3.42
  480.3999 C28[13]CH53NO4+ 1 480.4008 -1.89
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  132.1016 636 137
  133.0847 880 190
  137.1318 364 78
  142.0849 1176 254
  151.1452 328 71
  160.0952 3244 703
  161.1017 484 104
  165.1638 432 93
  177.1089 460 99
  179.1399 384 83
  181.0685 452 97
  191.1818 344 74
  193.1943 1256 272
  194.1971 412 89
  211.2045 668 144
  223.0639 508 110
  224.0623 384 83
  237.079 1172 254
  238.0783 420 91
  257.2478 388 84
  283.1759 1192 258
  283.2659 952 206
  285.2778 336 72
  291.3048 896 194
  292.3065 332 71
  301.2864 1184 256
  319.3008 4608 999
  320.2984 1480 320
  337.3108 1680 364
  338.314 640 138
  359.0283 892 193
  360.0299 500 108
  429.0903 676 146
  430.0879 888 192
  431.0856 532 115
  432.0808 356 77
  437.288 332 71
  445.122 388 84
  446.1171 824 178
  479.3986 1408 305
  480.3999 372 80
//