ACCESSION: MSBNK-Eawag-EQ01100605
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0229-1900000000-b67c1e820e517b180c5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 0.33
  70.995 C3H3S+ 1 70.995 -0.14
  86.0059 C3H4NS+ 1 86.0059 0
  91.0543 C7H7+ 1 91.0542 0.5
  93.0573 C6H7N+ 1 93.0573 0.48
  93.0699 C7H9+ 1 93.0699 -0.12
  94.065 C6H8N+ 1 94.0651 -0.87
  95.0491 C6H7O+ 1 95.0491 -0.3
  103.0542 C8H7+ 1 103.0542 0.01
  113.0167 C4H5N2S+ 1 113.0168 -0.47
  115.0324 C4H7N2S+ 1 115.0324 -0.06
  117.0571 C8H7N+ 2 117.0573 -1.47
  118.0651 C8H8N+ 1 118.0651 -0.26
  120.0807 C8H10N+ 1 120.0808 -0.25
  128.0494 C9H6N+ 2 128.0495 -0.69
  129.045 C8H5N2+ 1 129.0447 2.07
  141.0118 C5H5N2OS+ 1 141.0117 0.89
  146.06 C9H8NO+ 1 146.06 -0.18
  182.0837 C12H10N2+ 2 182.0838 -0.83
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0447 83139.8 47
  70.995 281454.2 162
  86.0059 118390.3 68
  91.0543 255911.5 147
  93.0573 68246.5 39
  93.0699 80855.2 46
  94.065 55765.5 32
  95.0491 86596.9 49
  103.0542 367053 211
  113.0167 1460398.9 842
  115.0324 88131.8 50
  117.0571 52537.3 30
  118.0651 340209.8 196
  120.0807 1732386.1 999
  128.0494 873772 503
  129.045 20171.5 11
  141.0118 69482.3 40
  146.06 899067.2 518
  182.0837 32252.5 18
//
