ACCESSION: MSBNK-Eawag-EQ01100603
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01vk-0900000000-5a17293e2d3264fcb598
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0168 C4H5N2S+ 1 113.0168 -0.2
  115.0324 C4H7N2S+ 1 115.0324 -0.26
  118.0651 C8H8N+ 1 118.0651 -0.45
  120.0808 C8H10N+ 1 120.0808 -0.13
  128.0495 C9H6N+ 1 128.0495 0.02
  141.0117 C5H5N2OS+ 1 141.0117 -0.19
  146.06 C9H8NO+ 1 146.06 -0.18
  215.0639 C12H11N2S+ 1 215.0637 0.61
  242.0748 C13H12N3S+ 2 242.0746 0.67
  260.085 C13H14N3OS+ 1 260.0852 -0.87
  265.1331 C17H17N2O+ 1 265.1335 -1.59
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  113.0168 1391463.5 513
  115.0324 186333.2 68
  118.0651 79333.2 29
  120.0808 2200943.2 812
  128.0495 103347.2 38
  141.0117 475960.4 175
  146.06 2704752.5 999
  215.0639 89417.5 33
  242.0748 90999.9 33
  260.085 125416.8 46
  265.1331 36753.6 13
//