ACCESSION: MSBNK-Athens_Univ-AU110704
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1107

CH$NAME: Metoprolol
CH$NAME: 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834437
CH$SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 37350-58-6
CH$LINK: CHEBI 6904
CH$LINK: KEGG D02358
CH$LINK: PUBCHEM CID:4171
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.763 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 268.1907
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-ae112a72cac3703baa75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.27
  116.0612 C9H8+ 1 116.0621 -7.52
  116.1068 C6H14NO+ 1 116.107 -1.23
  117.0689 C9H9+ 1 117.0699 -8.64
  118.0729 C8[13]CH9+ 1 118.0738 -7.45
  119.0484 C8H7O+ 1 119.0491 -6.11
  119.0854 C9H11+ 1 119.0855 -1.31
  120.0564 C8H8O+ 1 120.057 -4.9
  120.0798 C8H10N+ 2 120.0808 -8.2
  121.0641 C8H9O+ 1 121.0648 -5.63
  122.0676 C7[13]CH9O+ 1 122.0687 -8.88
  123.0706 C7H9NO+ 1 123.0679 22.32
  128.0612 C10H8+ 1 128.0621 -7.03
  129.0686 C10H9+ 1 129.0699 -9.63
  130.0738 C9[13]CH9+ 1 130.0738 0.51
  131.0484 C9H7O+ 1 131.0491 -6
  131.0847 C10H11+ 1 131.0855 -6.21
  132.0537 C9H8O+ 1 132.057 -24.61
  132.0874 C9[13]CH11+ 1 132.0894 -15.28
  133.0639 C9H9O+ 1 133.0648 -6.41
  134.0675 C8[13]CH9O+ 1 134.0687 -9.05
  135.0796 C9H11O+ 1 135.0804 -5.91
  136.0828 C8[13]CH11O+ 1 136.0843 -11.52
  141.0688 C11H9+ 1 141.0699 -7.51
  142.0725 C10[13]CH9+ 1 142.0738 -9.33
  143.0736 C10H9N+ 2 143.073 4.69
  144.0557 C10H8O+ 1 144.057 -8.68
  145.0608 C9[13]CH8O+ 1 145.0609 -0.68
  146.07 C10H10O+ 1 146.0726 -17.75
  147.0794 C10H11O+ 1 147.0804 -7.29
  148.0746 C9H10NO+ 1 148.0757 -7.15
  149.0579 C9H9O2+ 1 149.0597 -12.02
  149.0775 C8[13]CH10NO+ 1 149.0796 -14.06
  149.0937 C10H13O+ 1 149.0961 -15.95
  151.0741 C9H11O2+ 1 151.0754 -8.6
  153.0904 C9H13O2+ 1 153.091 -4.26
  155.0586 C7H9NO3+ 1 155.0577 5.98
  157.0651 C11H9O+ 1 157.0648 1.86
  158.0704 C11H10O+ 1 158.0726 -14.31
  159.0791 C11H11O+ 1 159.0804 -8.44
  160.0834 C10[13]CH11O+ 1 160.0843 -5.79
  161.0947 C11H13O+ 1 161.0961 -8.43
  163.1102 C11H15O+ 1 163.1117 -9.2
  165.0898 C10H13O2+ 1 165.091 -7.33
  166.0938 C9[13]CH13O2+ 1 166.0949 -6.78
  169.0753 C8H11NO3+ 1 169.0733 11.47
  176.1064 C11H14NO+ 1 176.107 -3.58
  177.0888 C11H13O2+ 1 177.091 -12.41
  179.107 C11H15O2+ 1 179.1067 1.86
  191.1054 C12H15O2+ 1 191.1067 -6.5
  268.1896 C15H26NO3+ 1 268.1907 -4.03
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  115.0536 9796 112
  116.0612 4384 50
  116.1068 3460 39
  117.0689 2620 30
  118.0729 484 5
  119.0484 1624 18
  119.0854 2204 25
  120.0564 2956 34
  120.0798 1328 15
  121.0641 43888 506
  122.0676 3656 42
  123.0706 444 5
  128.0612 3844 44
  129.0686 9728 112
  130.0738 1392 16
  131.0484 5692 65
  131.0847 13940 160
  132.0537 1244 14
  132.0874 1840 21
  133.0639 86608 999
  134.0675 7956 91
  135.0796 11912 137
  136.0828 1392 16
  141.0688 9124 105
  142.0725 1300 14
  143.0736 448 5
  144.0557 21472 247
  145.0608 2944 33
  146.07 908 10
  147.0794 7296 84
  148.0746 23468 270
  149.0579 960 11
  149.0775 3152 36
  149.0937 632 7
  151.0741 3660 42
  153.0904 484 5
  155.0586 976 11
  157.0651 1272 14
  158.0704 836 9
  159.0791 25432 293
  160.0834 3244 37
  161.0947 1052 12
  163.1102 1348 15
  165.0898 5660 65
  166.0938 520 5
  169.0753 2400 27
  176.1064 1356 15
  177.0888 2316 26
  179.107 876 10
  191.1054 2980 34
  268.1896 552 6
//