ACCESSION: MSBNK-UFZ-WANA053625AF82PH
RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Bisoprolol
CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.225308472
CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.161 min

MS$FOCUSED_ION: BASE_PEAK 326.2338
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 91633336
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 3.11.2

PK$SPLASH: splash10-0ab9-9400000000-4a206bf873131cac2fe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.14
  58.0649 C3H8N+ 1 58.0651 -3.65
  72.0807 C4H10N+ 1 72.0808 -1.18
  73.0286 C3H5O2+ 1 73.0284 2
  74.06 C3H8NO+ 1 74.06 -0.95
  79.0542 C6H7+ 1 79.0542 -0.36
  84.0809 C5H10N+ 1 84.0808 0.94
  89.0386 C7H5+ 1 89.0386 0.29
  91.0543 C7H7+ 1 91.0542 0.35
  98.0964 C6H12N+ 1 98.0964 -0.25
  100.112 C6H14N+ 1 100.1121 -0.48
  105.0699 C8H9+ 1 105.0699 0.57
  107.0492 C7H7O+ 1 107.0491 0.14
  116.107 C6H14NO+ 1 116.107 -0.34
  117.0697 C9H9+ 1 117.0699 -1.7
  119.0491 C8H7O+ 1 119.0491 -0.32
  119.086 C9H11+ 1 119.0855 3.9
  121.0648 C8H9O+ 1 121.0648 0.38
  133.0648 C9H9O+ 1 133.0648 -0.12
  145.0644 C10H9O+ 1 145.0648 -2.58
  147.0808 C10H11O+ 1 147.0804 2.33
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0492 1658873.1 769
  58.0649 165773.2 76
  72.0807 650661.6 301
  73.0286 32166.2 14
  74.06 2152640.5 999
  79.0542 262641 121
  84.0809 96363.5 44
  89.0386 1476397 685
  91.0543 776673.9 360
  98.0964 106473.2 49
  100.112 100535.1 46
  105.0699 370864.2 172
  107.0492 1782792.2 827
  116.107 227691.7 105
  117.0697 50880.1 23
  119.0491 181973.7 84
  119.086 40671.1 18
  121.0648 168648.2 78
  133.0648 308736.3 143
  145.0644 75272.6 34
  147.0808 30324.9 14
//