ACCESSION: MSBNK-Eawag-EQ01101107
RECORD_TITLE: Alpelisib; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-5930000000-3ce074c9d8d8a9bd99b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -0.41
  85.9697 C2NOS+ 1 85.9695 1.68
  104.0494 C2H5FN4+ 2 104.0493 0.8
  117.0576 C8H7N+ 2 117.0573 2.41
  128.0495 C9H6N+ 2 128.0495 0.24
  129.0572 C4H6FN4+ 3 129.0571 0.71
  130.0646 C4H7FN4+ 3 130.0649 -2.23
  139.0543 C11H7+ 2 139.0542 0.48
  141.0572 C10H7N+ 3 141.0573 -0.37
  143.0734 C10H9N+ 3 143.073 2.94
  144.0811 C10H10N+ 3 144.0808 2.5
  148.0555 C4H6F2N4+ 4 148.0555 0.13
  154.0651 C11H8N+ 3 154.0651 0.1
  155.0739 C3H9F2N4O+ 2 155.0739 -0.07
  156.0809 C11H10N+ 2 156.0808 0.9
  161.0474 C9H7NO2+ 3 161.0471 1.72
  166.0657 C12H8N+ 4 166.0651 3.72
  167.0729 C12H9N+ 3 167.073 -0.03
  172.0219 C10H6NS+ 4 172.0215 2.06
  172.0555 C6H6F2N4+ 4 172.0555 -0.02
  178.012 C9H5FNS+ 2 178.0121 -0.5
  186.0382 C3H8F2N4OS+ 2 186.0381 0.07
  188.0529 C11H10NS+ 3 188.0528 0.16
  192.0279 C5H6F2N4S+ 3 192.0276 1.5
  202.0776 C11H9FN3+ 4 202.0775 0.45
  203.0205 C11H6FNS+ 4 203.0199 2.61
  203.0839 C6H13N5OS+ 3 203.0835 1.93
  204.0284 C3H7F3N4OS+ 4 204.0287 -1.72
  252.0226 C13H6N3OS+ 3 252.0226 -0.07
  258.0703 C10H13FN3O2S+ 5 258.0707 -1.74
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  70.0651 36116236 999
  85.9697 1621751.1 44
  104.0494 1592544.9 44
  117.0576 1182326 32
  128.0495 1160856.6 32
  129.0572 8199853.5 226
  130.0646 2485944.8 68
  139.0543 1128191.1 31
  141.0572 897049.8 24
  143.0734 1366143.8 37
  144.0811 846246 23
  148.0555 1255247.1 34
  154.0651 5599928.5 154
  155.0739 1858764.6 51
  156.0809 1848300.1 51
  161.0474 3262519.2 90
  166.0657 2108653.2 58
  167.0729 4822193 133
  172.0219 863164 23
  172.0555 4132919.8 114
  178.012 9713461 268
  186.0382 869700.7 24
  188.0529 3961956.2 109
  192.0279 1261477.4 34
  202.0776 11904113 329
  203.0205 1351883 37
  203.0839 2560001.2 70
  204.0284 3435982.5 95
  252.0226 672591.3 18
  258.0703 1590110 43
//
