ACCESSION: MSBNK-Eawag-EQ01100607
RECORD_TITLE: Mirabegron; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-006y-9500000000-2c0f2656ecbdedab264f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.13
  69.0447 C3H5N2+ 1 69.0447 0
  70.995 C3H3S+ 1 70.995 -0.25
  75.0229 C6H3+ 1 75.0229 -0.26
  77.0385 C6H5+ 1 77.0386 -0.72
  79.0542 C6H7+ 1 79.0542 -0.61
  80.0494 C5H6N+ 1 80.0495 -1.41
  86.0059 C3H4NS+ 1 86.0059 0.09
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0494 C6H6N+ 1 92.0495 -0.7
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0651 C6H8N+ 1 94.0651 -0.55
  95.0491 C6H7O+ 1 95.0491 -0.14
  103.0542 C8H7+ 1 103.0542 -0.14
  105.0448 C6H5N2+ 1 105.0447 0.5
  113.0168 C4H5N2S+ 1 113.0168 0
  116.0494 C8H6N+ 1 116.0495 -0.33
  117.0573 C8H7N+ 1 117.0573 -0.36
  118.0651 C8H8N+ 1 118.0651 -0.19
  119.049 C8H7O+ 1 119.0491 -1.46
  119.0731 C8H9N+ 1 119.073 1.19
  120.0807 C8H10N+ 1 120.0808 -0.32
  128.0494 C9H6N+ 2 128.0495 -0.69
  129.0445 C8H5N2+ 2 129.0447 -1.36
  146.0598 C9H8NO+ 1 146.06 -1.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0386 154477.6 207
  69.0447 139368.7 186
  70.995 722516.3 968
  75.0229 46445.9 62
  77.0385 85720.1 114
  79.0542 30183.1 40
  80.0494 34578.5 46
  86.0059 108639 145
  91.0542 631518.3 846
  92.0494 45001.7 60
  93.0573 402541.7 539
  94.0651 92622.4 124
  95.0491 745393.1 999
  103.0542 464692.2 622
  105.0448 227255.2 304
  113.0168 220721 295
  116.0494 15235.7 20
  117.0573 156767.8 210
  118.0651 166136.6 222
  119.049 64774.7 86
  119.0731 105839.4 141
  120.0807 174727 234
  128.0494 246747.6 330
  129.0445 114118.8 152
  146.0598 54346.9 72
//
