ACCESSION: MSBNK-UFZ-WANA0536213166PH
RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-05fr-9500000000-2093c61094fef00e8465
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.8
  58.0649 C3H8N+ 1 58.0651 -3.39
  72.0807 C4H10N+ 1 72.0808 -0.65
  73.0284 C3H5O2+ 1 73.0284 0.43
  74.06 C3H8NO+ 1 74.06 -0.65
  75.0441 C3H7O2+ 1 75.0441 -0.02
  79.0542 C6H7+ 1 79.0542 0.03
  84.0808 C5H10N+ 1 84.0808 -0.24
  89.0386 C7H5+ 1 89.0386 0.55
  91.0543 C7H7+ 1 91.0542 0.86
  98.0965 C6H12N+ 1 98.0964 0.53
  100.1121 C6H14N+ 1 100.1121 -0.1
  105.0699 C8H9+ 1 105.0699 0.5
  107.0492 C7H7O+ 1 107.0491 0.5
  116.1071 C6H14NO+ 1 116.107 0.58
  117.0701 C9H9+ 1 117.0699 1.63
  119.0492 C8H7O+ 1 119.0491 0.7
  119.0856 C9H11+ 1 119.0855 0.7
  121.0648 C8H9O+ 1 121.0648 0.31
  133.0649 C9H9O+ 1 133.0648 0.91
  134.0603 C8H8NO+ 1 134.06 1.96
  137.0597 C8H9O2+ 1 137.0597 0.17
  145.0649 C10H9O+ 1 145.0648 0.68
  147.0806 C10H11O+ 1 147.0804 0.77
  162.0914 C10H12NO+ 1 162.0913 0.17
  163.0752 C10H11O2+ 1 163.0754 -0.82
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0493 2751258 483
  58.0649 258146.2 45
  72.0807 2328078 409
  73.0284 52706.5 9
  74.06 5683993.5 999
  75.0441 71627 12
  79.0542 169139.8 29
  84.0808 155564 27
  89.0386 1007031.6 176
  91.0543 681846.8 119
  98.0965 1157208.2 203
  100.1121 242411.4 42
  105.0699 516188.5 90
  107.0492 2250834.5 395
  116.1071 2358275.8 414
  117.0701 131981.4 23
  119.0492 808459.4 142
  119.0856 64532.6 11
  121.0648 471177.8 82
  133.0649 1502955.2 264
  134.0603 48952.3 8
  137.0597 236496.4 41
  145.0649 334961.9 58
  147.0806 338039.1 59
  162.0914 104619.4 18
  163.0752 65894.9 11
//