ACCESSION: MSBNK-Eawag-EQ301302
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-2903000000-5e5b905ef2026aa7f011
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0652 C3H8N+ 1 58.0651 0.42
  72.0807 C4H10N+ 1 72.0808 -0.77
  74.06 C3H8NO+ 1 74.06 -0.68
  75.044 C3H7O2+ 1 75.0441 -0.48
  91.0542 C7H7+ 1 91.0542 -0.51
  98.0964 C6H12N+ 1 98.0964 -0.36
  107.0491 C7H7O+ 1 107.0491 -0.2
  116.1069 C6H14NO+ 1 116.107 -0.52
  119.0491 C8H7O+ 1 119.0491 -0.09
  121.0647 C8H9O+ 1 121.0648 -0.92
  133.0647 C9H9O+ 1 133.0648 -0.39
  145.0648 C10H9O+ 1 145.0648 0.27
  147.0804 C10H11O+ 1 147.0804 -0.49
  162.0913 C10H12NO+ 1 162.0913 -0.25
  163.0753 C10H11O2+ 1 163.0754 -0.53
  204.1383 C13H18NO+ 1 204.1383 0.24
  222.1489 C13H20NO2+ 1 222.1489 -0.02
  308.2215 C18H30NO3+ 1 308.222 -1.66
  326.2326 C18H32NO4+ 1 326.2326 0.02
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0494 3861810.8 5
  58.0652 2768726.3 3
  72.0807 53224344 69
  74.06 139591560.2 181
  75.044 4403535.6 5
  91.0542 11636008.5 15
  98.0964 49425445.1 64
  107.0491 9632577.1 12
  116.1069 768329136.3 999
  119.0491 2516037.7 3
  121.0647 2312740.4 3
  133.0647 7990506.3 10
  145.0648 11170139.7 14
  147.0804 25968412.4 33
  162.0913 15626693.1 20
  163.0753 5694044 7
  204.1383 26951209.2 35
  222.1489 17869859.1 23
  308.2215 2992910.9 3
  326.2326 334128365.9 434
//