ACCESSION: MSBNK-Eawag-EQ301303
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3013

CH$NAME: Bisoprolol
CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.22531
CH$SMILES: O(c1ccc(cc1)COCCOC(C)C)CC(O)CNC(C)C
CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
CH$LINK: CAS 66722-44-9
CH$LINK: CHEBI 3127
CH$LINK: KEGG C06852
CH$LINK: PUBCHEM CID:2405
CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2312
CH$LINK: COMPTOX DTXSID6022682

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00xr-9800000000-99ce6ca7b3171d63af09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 1.33
  58.0652 C3H8N+ 1 58.0651 0.94
  60.0808 C3H10N+ 1 60.0808 0.24
  69.0699 C5H9+ 1 69.0699 0.48
  70.0651 C4H8N+ 1 70.0651 0.06
  72.0808 C4H10N+ 1 72.0808 -0.08
  73.0284 C3H5O2+ 1 73.0284 -0.49
  74.06 C3H8NO+ 1 74.06 -0.14
  75.044 C3H7O2+ 1 75.0441 -0.21
  79.0543 C6H7+ 1 79.0542 0.93
  81.0337 C5H5O+ 1 81.0335 2.45
  84.0809 C5H10N+ 1 84.0808 1.48
  86.0964 C5H12N+ 1 86.0964 -0.65
  89.0386 C7H5+ 1 89.0386 0.26
  91.0542 C7H7+ 1 91.0542 -0.4
  95.0492 C6H7O+ 1 95.0491 0.51
  98.0965 C6H12N+ 1 98.0964 0.25
  100.1123 C6H14N+ 1 100.1121 1.74
  105.07 C8H9+ 1 105.0699 0.7
  107.0492 C7H7O+ 1 107.0491 0.27
  116.107 C6H14NO+ 1 116.107 -0.18
  117.0699 C9H9+ 1 117.0699 0.37
  119.0492 C8H7O+ 1 119.0491 0.24
  119.0855 C9H11+ 1 119.0855 0.11
  121.0648 C8H9O+ 1 121.0648 -0.26
  129.07 C10H9+ 1 129.0699 0.8
  133.0648 C9H9O+ 1 133.0648 0.14
  134.0602 C8H8NO+ 1 134.06 1.49
  137.0598 C8H9O2+ 1 137.0597 0.39
  144.0809 C10H10N+ 1 144.0808 1.07
  145.0649 C10H9O+ 1 145.0648 0.4
  147.0805 C10H11O+ 1 147.0804 0.47
  149.0963 C10H13O+ 1 149.0961 1.26
  162.0913 C10H12NO+ 1 162.0913 0
  163.0754 C10H11O2+ 1 163.0754 0.39
  204.1385 C13H18NO+ 1 204.1383 1.03
  222.1498 C13H20NO2+ 1 222.1489 4.12
  308.2225 C18H30NO3+ 1 308.222 1.46
  326.2329 C18H32NO4+ 1 326.2326 0.94
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0496 19117912.7 82
  58.0652 8603427 36
  60.0808 684747 2
  69.0699 1098266.9 4
  70.0651 303621 1
  72.0808 85390643 367
  73.0284 1228707.7 5
  74.06 230197781.9 989
  75.044 5392237.5 23
  79.0543 1571869.4 6
  81.0337 283722.3 1
  84.0809 2056414.3 8
  86.0964 342482.9 1
  89.0386 2443389.2 10
  91.0542 11998475.4 51
  95.0492 283779 1
  98.0965 59659802.6 256
  100.1123 2464735.1 10
  105.07 4938573.2 21
  107.0492 34185823 147
  116.107 232322930.8 999
  117.0699 1575922.5 6
  119.0492 13678941.8 58
  119.0855 2181182.6 9
  121.0648 8481472.7 36
  129.07 1583658 6
  133.0648 30309313.5 130
  134.0602 1329103.5 5
  137.0598 6558555.4 28
  144.0809 557533 2
  145.0649 13947087.9 59
  147.0805 25117668 108
  149.0963 1030892.5 4
  162.0913 17477159 75
  163.0754 5840170 25
  204.1385 5893858.7 25
  222.1498 269656.1 1
  308.2225 284557.5 1
  326.2329 6322726.5 27
//