ACCESSION: MSBNK-UFZ-WANA0536237762PH
RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0ab9-9400000000-cf5a4ed9e5e06b9cd3ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.86
  58.0649 C3H8N+ 1 58.0651 -3.52
  72.0807 C4H10N+ 1 72.0808 -0.96
  73.0282 C3H5O2+ 1 73.0284 -3.33
  74.06 C3H8NO+ 1 74.06 -0.75
  75.0441 C3H7O2+ 1 75.0441 0.29
  79.0542 C6H7+ 1 79.0542 -0.07
  84.0808 C5H10N+ 1 84.0808 0.21
  89.0386 C7H5+ 1 89.0386 0.38
  91.0543 C7H7+ 1 91.0542 0.52
  98.0965 C6H12N+ 1 98.0964 0.61
  100.1122 C6H14N+ 1 100.1121 1.27
  105.0699 C8H9+ 1 105.0699 0.07
  107.0492 C7H7O+ 1 107.0491 0.42
  116.107 C6H14NO+ 1 116.107 0.38
  117.0701 C9H9+ 1 117.0699 2.28
  119.0492 C8H7O+ 1 119.0491 0.38
  119.0856 C9H11+ 1 119.0855 0.89
  121.0649 C8H9O+ 1 121.0648 0.69
  133.0649 C9H9O+ 1 133.0648 0.68
  134.0599 C8H8NO+ 1 134.06 -0.77
  137.06 C8H9O2+ 1 137.0597 1.96
  145.0649 C10H9O+ 1 145.0648 0.89
  147.0805 C10H11O+ 1 147.0804 0.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0493 2371727 665
  58.0649 210310.3 59
  72.0807 1296225.5 363
  73.0282 60927 17
  74.06 3558354 999
  75.0441 44769 12
  79.0542 247423 69
  84.0808 136914.7 38
  89.0386 1384714.6 388
  91.0543 860266.1 241
  98.0965 383764.2 107
  100.1122 205281.2 57
  105.0699 549659.6 154
  107.0492 2053342.6 576
  116.107 751102.6 210
  117.0701 105843.5 29
  119.0492 417407.5 117
  119.0856 34328.2 9
  121.0649 311141.9 87
  133.0649 742316.1 208
  134.0599 37304.2 10
  137.06 103787.3 29
  145.0649 222581.5 62
  147.0805 106950.7 30
//