ACCESSION: MSBNK-Eawag-EQ01101105
RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11011
CH$NAME: Alpelisib
CH$NAME: (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CH$NAME: 1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H22F3N5O2S
CH$EXACT_MASS: 441.1446306
CH$SMILES: CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F
CH$IUPAC: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)
CH$LINK: CAS 1217486-61-7
CH$LINK: PUBCHEM CID:56649450
CH$LINK: INCHIKEY STUWGJZDJHPWGZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29786158
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-472
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.742 min
MS$FOCUSED_ION: BASE_PEAK 442.1515
MS$FOCUSED_ION: PRECURSOR_M/Z 442.1519
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-3091000000-e5e1f40b04bbfc0b8b0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.19
  85.9694 C2NOS+ 1 85.9695 -0.9
  115.0866 C5H11N2O+ 2 115.0866 0.26
  167.0733 C12H9N+ 4 167.073 2.07
  173.0292 C5H6FN4S+ 2 173.0292 0.39
  200.0529 C12H10NS+ 3 200.0528 0.15
  203.0833 C6H13N5OS+ 2 203.0835 -1
  231.046 C11H10F3S+ 2 231.045 4.27
  268.054 C14H10N3OS+ 4 268.0539 0.22
  273.0367 C13H8FN3OS+ 5 273.0367 0.26
  288.0602 C14H11FN3OS+ 5 288.0601 0.3
  328.0729 C19H14F2OS+ 4 328.0728 0.3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.0651 49768512 999
  85.9694 1406056.5 28
  115.0866 4450542.5 89
  167.0733 1304266.4 26
  173.0292 2386278 47
  200.0529 1546255.1 31
  203.0833 2747532 55
  231.046 936003.1 18
  268.054 30974568 621
  273.0367 42512068 853
  288.0602 44481560 892
  328.0729 16190079 324
//
