ACCESSION: MSBNK-Eawag-EQ01101106
RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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-7590000000-43d1fe08532e89b87efc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.41
  85.9697 C2NOS+ 1 85.9695 1.68
  115.0867 C5H11N2O+ 2 115.0866 1.32
  150.0373 C8H8NS+ 2 150.0372 0.49
  154.0655 C11H8N+ 3 154.0651 2.28
  167.0733 C12H9N+ 3 167.073 1.79
  168.0811 C4H10F2N4O+ 3 168.0817 -3.82
  172.0556 C6H6F2N4+ 4 172.0555 0.51
  173.0292 C5H6FN4S+ 2 173.0292 0.12
  185.0293 C11H7NS+ 2 185.0294 -0.29
  188.053 C11H10NS+ 3 188.0528 0.56
  200.0528 C12H10NS+ 3 200.0528 0
  201.0827 C12H10FN2+ 5 201.0823 2.18
  203.0199 C11H6FNS+ 3 203.0199 -0.48
  203.0828 C6H13N5OS+ 2 203.0835 -3.63
  205.0361 C11H8FNS+ 4 205.0356 2.3
  213.0476 C7H8FN5S+ 4 213.0479 -1.39
  268.0538 C14H10N3OS+ 3 268.0539 -0.35
  273.0367 C13H8FN3OS+ 5 273.0367 0.04
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  70.0651 48671212 999
  85.9697 1413408.6 29
  115.0867 1713096.1 35
  150.0373 855712.1 17
  154.0655 1478210 30
  167.0733 4210848.5 86
  168.0811 1579409 32
  172.0556 1488496.1 30
  173.0292 8820352 181
  185.0293 1553337.2 31
  188.053 10830431 222
  200.0528 1743244 35
  201.0827 938396.7 19
  203.0199 1278012.1 26
  203.0828 3757527.8 77
  205.0361 3037809 62
  213.0476 1855012.2 38
  268.0538 14454398 296
  273.0367 30243398 620
//
