ACCESSION: MSBNK-Eawag-EQ01100602
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-03dj-0961000000-6f2040d22945d33d1f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0167 C4H5N2S+ 1 113.0168 -0.88
  115.0325 C4H7N2S+ 1 115.0324 0.07
  120.0807 C8H10N+ 1 120.0808 -0.25
  141.0117 C5H5N2OS+ 1 141.0117 0.03
  146.06 C9H8NO+ 1 146.06 -0.18
  215.0635 C12H11N2S+ 1 215.0637 -1.03
  239.1542 C16H19N2+ 2 239.1543 -0.28
  242.0744 C13H12N3S+ 1 242.0746 -0.97
  260.0851 C13H14N3OS+ 1 260.0852 -0.28
  265.1334 C17H17N2O+ 1 265.1335 -0.67
  379.1587 C21H23N4OS+ 1 379.1587 0.06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  113.0167 559623.8 249
  115.0325 240703 107
  120.0807 1394249 621
  141.0117 388393.7 173
  146.06 2092478.6 932
  215.0635 137634.9 61
  239.1542 472062.1 210
  242.0744 138917.6 61
  260.0851 2242263.2 999
  265.1334 221652.1 98
  379.1587 868603.3 386
//
