ACCESSION: EA017207
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0383 1 C4H5+ 53.0386 -4.46
  56.0494 1 C3H6N+ 56.0495 -0.99
  58.0651 1 C3H8N+ 58.0651 -0.44
  72.0807 1 C4H10N+ 72.0808 -0.36
  74.0601 1 C3H8NO+ 74.06 0.13
  77.0386 1 C6H5+ 77.0386 -0.35
  79.0542 1 C6H7+ 79.0542 -0.59
  84.0807 1 C5H10N+ 84.0808 -0.43
  91.0542 1 C7H7+ 91.0542 -0.62
  93.0699 1 C7H9+ 93.0699 -0.07
  98.0964 1 C6H12N+ 98.0964 -0.57
  100.1121 1 C6H14N+ 100.1121 0.24
  103.0542 1 C8H7+ 103.0542 -0.45
  104.0619 1 C8H8+ 104.0621 -1.27
  105.0446 1 C6H5N2+ 105.0447 -1.28
  105.0698 1 C8H9+ 105.0699 -0.73
  107.0496 1 C7H7O+ 107.0491 4.38
  115.0539 1 C9H7+ 115.0542 -2.75
  116.0623 1 C9H8+ 116.0621 1.79
  116.1065 1 C6H14NO+ 116.107 -4.4
  119.0856 1 C9H11+ 119.0855 0.45
  120.0575 1 C8H8O+ 120.057 4.78
  121.0647 1 C8H9O+ 121.0648 -0.75
  129.07 1 C10H9+ 129.0699 0.88
  131.0486 1 C9H7O+ 131.0491 -3.9
  131.0854 1 C10H11+ 131.0855 -1.04
  133.0648 1 C9H9O+ 133.0648 0.07
  135.0807 1 C9H11O+ 135.0804 1.69
  144.0568 1 C10H8O+ 144.057 -1.08
  148.0761 1 C9H10NO+ 148.0757 2.56
  159.0801 1 C11H11O+ 159.0804 -2.27
  163.0861 1 C9H11N2O+ 163.0866 -3.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0383 59984 29
  56.0494 644667.7 314
  58.0651 165320.9 80
  72.0807 299234.8 146
  74.0601 790766.8 386
  77.0386 442187.3 215
  79.0542 530709 259
  84.0807 92369.5 45
  91.0542 908028.8 443
  93.0699 325955.6 159
  98.0964 84207.3 41
  100.1121 128439.9 62
  103.0542 2045622.5 999
  104.0619 57741.3 28
  105.0446 107080.6 52
  105.0698 1182703.7 577
  107.0496 86409.5 42
  115.0539 170648 83
  116.0623 166981.8 81
  116.1065 48346.3 23
  119.0856 52959.9 25
  120.0575 51097.2 24
  121.0647 936635.2 457
  129.07 107107.3 52
  131.0486 55381 27
  131.0854 145857.9 71
  133.0648 640120.4 312
  135.0807 107079.9 52
  144.0568 263517.7 128
  148.0761 193318 94
  159.0801 44640.2 21
  163.0861 160302.6 78
