ACCESSION: MSBNK-Athens_Univ-AU110705
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.760 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$FOCUSED_ION: BASE_PEAK 268.1909
MS$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$SPLASH: splash10-00sl-0900000000-489569f6c54b7913eb0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.04
  116.0611 C9H8+ 1 116.0621 -8.44
  116.1065 C6H14NO+ 1 116.107 -4.59
  117.0692 C9H9+ 1 117.0699 -5.84
  118.0406 C8H6O+ 1 118.0413 -6.06
  119.0478 C8H7O+ 1 119.0491 -11.61
  119.086 C9H11+ 1 119.0855 4.2
  120.0562 C8H8O+ 1 120.057 -6.78
  120.0815 C8H10N+ 1 120.0808 6.19
  121.064 C8H9O+ 1 121.0648 -6.55
  122.0677 C7[13]CH9O+ 1 122.0687 -8.38
  127.0536 C10H7+ 1 127.0542 -4.96
  128.0616 C10H8+ 1 128.0621 -3.32
  129.0686 C10H9+ 1 129.0699 -10.09
  130.0647 C9H8N+ 2 130.0651 -3.2
  130.0755 C10H10+ 1 130.0777 -16.73
  131.0486 C9H7O+ 1 131.0491 -4.29
  131.0845 C10H11+ 1 131.0855 -7.49
  132.056 C9H8O+ 1 132.057 -7.3
  132.0872 C9[13]CH11+ 1 132.0894 -17.16
  133.0639 C9H9O+ 1 133.0648 -6.9
  134.0678 C8[13]CH9O+ 1 134.0687 -6.48
  135.0793 C9H11O+ 1 135.0804 -8.59
  135.1164 C10H15+ 1 135.1168 -2.93
  141.0697 C11H9+ 1 141.0699 -1.2
  144.0558 C10H8O+ 1 144.057 -8.12
  145.0616 C10H9O+ 1 145.0648 -22.15
  146.0602 C9H8NO+ 1 146.06 1
  147.079 C10H11O+ 1 147.0804 -9.46
  148.0745 C9H10NO+ 1 148.0757 -7.89
  149.0591 C9H9O2+ 1 149.0597 -4.29
  149.0777 C8[13]CH10NO+ 1 149.0796 -12.96
  151.0734 C9H11O2+ 1 151.0754 -12.78
  155.0597 C7H9NO3+ 1 155.0577 13.16
  156.0622 C7H10NO3+ 1 156.0655 -21.05
  156.0802 C11H10N+ 2 156.0808 -3.64
  157.0644 C11H9O+ 1 157.0648 -2.49
  158.0707 C11H10O+ 1 158.0726 -11.9
  159.0791 C11H11O+ 1 159.0804 -8.61
  160.0818 C10[13]CH11O+ 1 160.0843 -15.98
  165.0891 C10H13O2+ 1 165.091 -11.51
  169.0762 C8H11NO3+ 1 169.0733 16.91
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  115.0536 12280 679
  116.0611 4416 244
  116.1065 332 18
  117.0692 1348 74
  118.0406 392 21
  119.0478 1736 96
  119.086 396 21
  120.0562 2404 133
  120.0815 596 32
  121.064 12784 707
  122.0677 1504 83
  127.0536 700 38
  128.0616 5140 284
  129.0686 3932 217
  130.0647 432 23
  130.0755 964 53
  131.0486 3840 212
  131.0845 2880 159
  132.056 748 41
  132.0872 360 19
  133.0639 18048 999
  134.0678 2160 119
  135.0793 3344 185
  135.1164 348 19
  141.0697 3284 181
  144.0558 13484 746
  145.0616 2612 144
  146.0602 736 40
  147.079 1496 82
  148.0745 6240 345
  149.0591 572 31
  149.0777 800 44
  151.0734 832 46
  155.0597 1160 64
  156.0622 316 17
  156.0802 460 25
  157.0644 1148 63
  158.0707 724 40
  159.0791 2708 149
  160.0818 360 19
  165.0891 308 17
  169.0762 508 28
//