ACCESSION: MSBNK-Eawag-EQ01100606
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-024i-3900000000-47f9810051f3a7ef805d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.45
  70.995 C3H3S+ 1 70.995 -0.25
  77.0384 C6H5+ 1 77.0386 -2.9
  79.0541 C6H7+ 1 79.0542 -1.67
  86.0059 C3H4NS+ 1 86.0059 -0.09
  91.0542 C7H7+ 1 91.0542 0.24
  93.0699 C7H9+ 1 93.0699 -0.04
  94.0651 C6H8N+ 1 94.0651 -0.22
  95.0492 C6H7O+ 1 95.0491 0.19
  103.0542 C8H7+ 1 103.0542 -0.22
  105.0448 C6H5N2+ 1 105.0447 0.28
  113.0167 C4H5N2S+ 1 113.0168 -0.47
  115.0327 C4H7N2S+ 1 115.0324 2.19
  117.0573 C8H7N+ 1 117.0573 0.36
  118.065 C8H8N+ 2 118.0651 -0.77
  119.0729 C8H9N+ 1 119.073 -0.35
  120.0807 C8H10N+ 2 120.0808 -0.45
  121.0646 C8H9O+ 1 121.0648 -1.31
  128.0494 C9H6N+ 2 128.0495 -0.81
  129.0447 C8H5N2+ 1 129.0447 0.18
  130.0654 C9H8N+ 1 130.0651 2.17
  146.06 C9H8NO+ 1 146.06 -0.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0447 140287 132
  70.995 575220.5 542
  77.0384 25282.7 23
  79.0541 34503.8 32
  86.0059 163541.5 154
  91.0542 486021.9 458
  93.0699 96810.5 91
  94.0651 121970.6 115
  95.0492 245582.2 231
  103.0542 591097.2 557
  105.0448 68922.4 65
  113.0167 971455 916
  115.0327 41273.7 38
  117.0573 114849.7 108
  118.065 313878.2 296
  119.0729 99974 94
  120.0807 1059220 999
  121.0646 22858.7 21
  128.0494 850037.8 801
  129.0447 57970.2 54
  130.0654 10846.6 10
  146.06 334562.2 315
//
