ACCESSION: MSBNK-Athens_Univ-AU236203
RECORD_TITLE: Orlistat; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 14.507 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$FOCUSED_ION: BASE_PEAK 513.4255
MS$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$SPLASH: splash10-08fr-0459000000-9c3d723685db106a5714
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.1166 C9H15+ 1 123.1168 -1.82
  133.0852 C6H13O3+ 1 133.0859 -5.43
  142.0848 C4H14O5+ 2 142.0836 8.68
  151.146 C11H19+ 1 151.1481 -13.99
  160.0949 C7H14NO3+ 1 160.0968 -11.79
  163.0582 C6H11O5+ 2 163.0601 -11.69
  167.0552 C8H9NO3+ 1 167.0577 -15.03
  167.143 C11H19O+ 1 167.143 -0.52
  179.1432 C12H19O+ 1 179.143 0.63
  181.0686 C13H9O+ 1 181.0648 21.29
  191.1768 C14H23+ 2 191.1794 -13.95
  193.1971 C14H25+ 2 193.1951 10.58
  223.0649 C14H9NO2+ 2 223.0628 9.72
  225.0416 C13H7NO3+ 1 225.042 -2.07
  226.0464 C13H8NO3+ 2 226.0499 -15.14
  237.0776 C15H11NO2+ 2 237.0784 -3.37
  238.0803 C19H10+ 2 238.0777 10.78
  239.0752 C18H9N+ 3 239.073 9.25
  283.1739 C15H25NO4+ 2 283.1778 -13.79
  283.2634 C18H35O2+ 1 283.2632 0.77
  284.2628 C17H34NO2+ 2 284.2584 15.39
  291.3094 C14H43O5+ 3 291.3105 -3.66
  299.0643 C20H11O3+ 2 299.0703 -19.87
  300.0612 C23H8O+ 2 300.057 14.04
  301.2884 C22H37+ 3 301.289 -2.02
  319.299 C22H39O+ 1 319.2995 -1.69
  355.0765 C26H11O2+ 2 355.0754 3.15
  356.0689 C22H12O5+ 3 356.0679 2.65
  357.0109 C23H3NO4+ 2 357.0057 14.71
  359.0266 C23H5NO4+ 2 359.0213 14.62
  360.0275 C23H6NO4+ 2 360.0291 -4.46
  361.0253 C27H5O2+ 1 361.0284 -8.47
  362.0245 C26[13]CH5O2+ 1 362.0323 -21.5
  363.0183 C22H5NO5+ 2 363.0162 5.59
  394.1648 C23H24NO5+ 2 394.1649 -0.36
  395.1683 C22[13]CH24NO5+ 1 395.1688 -1.28
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  123.1166 384 135
  133.0852 908 321
  142.0848 464 164
  151.146 344 121
  160.0949 956 338
  163.0582 332 117
  167.0552 556 196
  167.143 308 108
  179.1432 548 193
  181.0686 620 219
  191.1768 312 110
  193.1971 548 193
  223.0649 724 256
  225.0416 448 158
  226.0464 308 108
  237.0776 1572 556
  238.0803 672 237
  239.0752 576 203
  283.1739 432 152
  283.2634 1108 391
  284.2628 392 138
  291.3094 404 142
  299.0643 480 169
  300.0612 444 157
  301.2884 408 144
  319.299 820 290
  355.0765 340 120
  356.0689 408 144
  357.0109 508 179
  359.0266 2824 999
  360.0275 2032 718
  361.0253 1300 459
  362.0245 328 116
  363.0183 308 108
  394.1648 1136 401
  395.1683 488 172
//