ACCESSION: MSBNK-Eawag-EQ301306
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0ab9-9400000000-dd6baeb57f900d719aa9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.87
  56.0496 C3H6N+ 1 56.0495 1.33
  58.0652 C3H8N+ 1 58.0651 1.11
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.36
  72.0807 C4H10N+ 1 72.0808 -0.36
  73.0284 C3H5O2+ 1 73.0284 -0.49
  74.06 C3H8NO+ 1 74.06 -0.14
  79.0542 C6H7+ 1 79.0542 0.3
  81.0697 C6H9+ 1 81.0699 -1.56
  84.0808 C5H10N+ 1 84.0808 -0.19
  89.0386 C7H5+ 1 89.0386 -0.07
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0699 C7H9+ 1 93.0699 0.57
  95.0491 C6H7O+ 1 95.0491 -0.22
  98.0964 C6H12N+ 1 98.0964 0.14
  100.1121 C6H14N+ 1 100.1121 0.44
  103.0542 C8H7+ 1 103.0542 -0.45
  105.0447 C6H5N2+ 1 105.0447 -0.04
  105.0699 C8H9+ 1 105.0699 0.51
  107.0492 C7H7O+ 1 107.0491 0.18
  115.0542 C9H7+ 1 115.0542 -0.06
  116.107 C6H14NO+ 1 116.107 -0.18
  117.07 C9H9+ 1 117.0699 0.71
  119.0491 C8H7O+ 1 119.0491 -0.26
  119.0855 C9H11+ 1 119.0855 -0.22
  121.0648 C8H9O+ 1 121.0648 -0.18
  133.0649 C9H9O+ 1 133.0648 0.74
  134.0602 C8H8NO+ 1 134.06 1.12
  137.0598 C8H9O2+ 1 137.0597 0.54
  145.0648 C10H9O+ 1 145.0648 0.2
  147.0805 C10H11O+ 1 147.0804 0.47
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0023 1034456.5 15
  56.0496 42983065.6 636
  58.0652 8263526.8 122
  63.0229 4270281.7 63
  65.0386 3097430.7 45
  72.0807 14091526.1 208
  73.0284 399150.9 5
  74.06 67444755.9 999
  79.0542 13011340.2 192
  81.0697 490409.1 7
  84.0808 2779328.3 41
  89.0386 41601406 616
  91.0542 32673796.6 483
  93.0699 349351 5
  95.0491 7314062.1 108
  98.0964 2682265.1 39
  100.1121 2175101.3 32
  103.0542 2405914 35
  105.0447 1325718.7 19
  105.0699 12464120 184
  107.0492 58244657.9 862
  115.0542 3036110.7 44
  116.107 8179938.7 121
  117.07 2056453.3 30
  119.0491 5354741.6 79
  119.0855 362793.6 5
  121.0648 6755116 100
  133.0649 6998066.7 103
  134.0602 1115938.3 16
  137.0598 2393337 35
  145.0648 3590167.4 53
  147.0805 1182029.4 17
//