ACCESSION: MSBNK-Eawag-EA017211
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 172

CH$NAME: Metoprolol
CH$NAME: 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$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: HMDB HMDB01932
CH$LINK: KEGG C07202
CH$LINK: PUBCHEM CID:4171
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1916
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-05gi-4900000000-24d3886dc7605253aeb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.1
  58.0652 C3H8N+ 1 58.0651 0.76
  70.0652 C4H8N+ 1 70.0651 1.2
  72.0808 C4H10N+ 1 72.0808 0.34
  74.0601 C3H8NO+ 1 74.06 0.54
  79.0542 C6H7+ 1 79.0542 0.04
  84.0808 C5H10N+ 1 84.0808 0.17
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0698 C7H9+ 1 93.0699 -1.25
  98.0964 C6H12N+ 1 98.0964 -0.06
  100.1121 C6H14N+ 1 100.1121 -0.06
  103.0542 C8H7+ 1 103.0542 0.23
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0491 C7H7O+ 1 107.0491 -0.57
  107.0857 C8H11+ 1 107.0855 1.24
  115.0542 C9H7+ 1 115.0542 -0.41
  116.107 C6H14NO+ 1 116.107 0.08
  117.07 C9H9+ 1 117.0699 0.71
  119.0857 C9H11+ 1 119.0855 1.29
  121.0648 C8H9O+ 1 121.0648 -0.01
  129.07 C10H9+ 1 129.0699 0.57
  131.0492 C9H7O+ 1 131.0491 0.22
  131.0856 C10H11+ 1 131.0855 0.63
  133.0648 C9H9O+ 1 133.0648 0.22
  135.0804 C9H11O+ 1 135.0804 -0.45
  141.0699 C11H9+ 1 141.0699 0.17
  144.0569 C10H8O+ 1 144.057 -0.18
  147.0805 C10H11O+ 1 147.0804 0.06
  148.0757 C9H10NO+ 1 148.0757 0.13
  151.0753 C9H11O2+ 1 151.0754 -0.64
  159.0804 C11H11O+ 1 159.0804 -0.2
  161.0959 C11H13O+ 1 161.0961 -1.13
  163.0866 C9H11N2O+ 1 163.0866 -0.06
  163.1116 C11H15O+ 1 163.1117 -0.56
  165.091 C10H13O2+ 1 165.091 0.02
  169.0752 C11H9N2+ 1 169.076 -4.88
  176.107 C11H14NO+ 1 176.107 0.22
  177.0911 C11H13O2+ 1 177.091 0.76
  191.1066 C12H15O2+ 1 191.1067 -0.19
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  56.0495 694921.5 303
  58.0652 152333.8 66
  70.0652 24955.1 10
  72.0808 1002756.1 438
  74.0601 1609410.7 703
  79.0542 61061.8 26
  84.0808 70714.6 30
  91.0542 200368.1 87
  93.0698 53280.3 23
  98.0964 811046.8 354
  100.1121 78278.4 34
  103.0542 145415.1 63
  105.0699 464631 203
  107.0491 40508.7 17
  107.0857 33215.9 14
  115.0542 30074 13
  116.107 1274374 557
  117.07 57210.3 25
  119.0857 67649.8 29
  121.0648 1428330.2 624
  129.07 96700.5 42
  131.0492 53392 23
  131.0856 358480.4 156
  133.0648 2283913.7 999
  135.0804 160537 70
  141.0699 67001.4 29
  144.0569 105446 46
  147.0805 234084.8 102
  148.0757 477591.9 208
  151.0753 37537.3 16
  159.0804 1066111.6 466
  161.0959 37903.1 16
  163.0866 407504.6 178
  163.1116 41520.4 18
  165.091 172781.4 75
  169.0752 41125.5 17
  176.107 122355.6 53
  177.0911 123443.2 53
  191.1066 325527.6 142
//