ACCESSION: MSBNK-Eawag-EQ01100604
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11006
CH$NAME: Mirabegron
CH$NAME: (S)-Mirabegron
CH$NAME: 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H24N4O2S
CH$EXACT_MASS: 396.161997
CH$SMILES: C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
CH$IUPAC: InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)
CH$LINK: CAS 223673-61-8
CH$LINK: PUBCHEM CID:9865528
CH$LINK: INCHIKEY PBAPPPCECJKMCM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13507394
AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.052 min
MS$FOCUSED_ION: BASE_PEAK 190.083
MS$FOCUSED_ION: PRECURSOR_M/Z 397.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21474486.95
MS$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$SPLASH: splash10-022a-0900000000-ab05761d6f54845d5602
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 1.76
  70.995 C3H3S+ 1 70.995 0.18
  86.006 C3H4NS+ 1 86.0059 1.15
  91.0542 C7H7+ 1 91.0542 -0.17
  93.07 C7H9+ 1 93.0699 1.19
  103.0543 C8H7+ 1 103.0542 0.82
  113.0168 C4H5N2S+ 1 113.0168 -0.07
  115.0324 C4H7N2S+ 1 115.0324 -0.59
  118.065 C8H8N+ 2 118.0651 -0.71
  120.0808 C8H10N+ 1 120.0808 -0.06
  128.0494 C9H6N+ 2 128.0495 -0.69
  141.0116 C5H5N2OS+ 1 141.0117 -0.52
  146.06 C9H8NO+ 1 146.06 0.03
  182.0839 C12H10N2+ 2 182.0838 0.09
  215.0634 C12H11N2S+ 1 215.0637 -1.81
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0448 39582 18
  70.995 97549.6 45
  86.006 54027.2 25
  91.0542 96359.9 44
  93.07 48760.5 22
  103.0543 118757.9 55
  113.0168 1648799.6 769
  115.0324 123096.9 57
  118.065 209334.9 97
  120.0808 2140781.8 999
  128.0494 496254.2 231
  141.0116 207295.3 96
  146.06 1896076.6 884
  182.0839 52984.9 24
  215.0634 30231.1 14
//
