ACCESSION: MSBNK-Eawag-EQ01101103
RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 25%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 % (nominal)
AC$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: splash10-004i-1119000000-c598eddde4db4c17bb79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.63
  115.0865 C5H11N2O+ 2 115.0866 -0.8
  202.0776 C11H9FN3+ 4 202.0775 0.3
  203.0835 C6H13N5OS+ 1 203.0835 -0.32
  288.0602 C14H11FN3OS+ 5 288.0601 0.3
  328.0725 C14H13F3N3OS+ 4 328.0726 -0.3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0651 29275432 122
  115.0865 41768324 174
  202.0776 13621666 56
  203.0835 3840304.5 16
  288.0602 14803440 61
  328.0725 239317616 999
//
