ACCESSION: EA017205
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -1.71
  58.0652 1 C3H8N+ 58.0651 0.42
  72.0807 1 C4H10N+ 72.0808 -0.5
  74.06 1 C3H8NO+ 74.06 -0.14
  84.0806 1 C5H10N+ 84.0808 -2.45
  91.0546 1 C7H7+ 91.0542 3.88
  93.0699 1 C7H9+ 93.0699 0.04
  98.0963 1 C6H12N+ 98.0964 -1.49
  103.0542 1 C8H7+ 103.0542 -0.26
  105.07 1 C8H9+ 105.0699 0.79
  116.1069 1 C6H14NO+ 116.107 -0.87
  119.0853 1 C9H11+ 119.0855 -2.32
  121.0647 1 C8H9O+ 121.0648 -0.51
  129.0698 1 C10H9+ 129.0699 -0.36
  131.0855 1 C10H11+ 131.0855 -0.51
  133.0647 1 C9H9O+ 133.0648 -0.69
  135.0809 1 C9H11O+ 135.0804 3.25
  141.0701 1 C11H9+ 141.0699 1.8
  144.057 1 C10H8O+ 144.057 0.44
  147.0804 1 C10H11O+ 147.0804 -0.08
  148.0754 1 C9H10NO+ 148.0757 -1.83
  159.0802 1 C11H11O+ 159.0804 -1.39
  163.0866 1 C9H11N2O+ 163.0866 -0.12
  165.0907 1 C10H13O2+ 165.091 -1.98
  176.1068 1 C11H14NO+ 176.107 -1.25
  177.0911 1 C11H13O2+ 177.091 0.36
  191.1069 1 C12H15O2+ 191.1067 1.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0494 1003858.7 308
  58.0652 235986 72
  72.0807 1517123.1 466
  74.06 2549353.7 784
  84.0806 98744.1 30
  91.0546 215678.9 66
  93.0699 133284.2 41
  98.0963 1095707.9 337
  103.0542 262031.8 80
  105.07 690242 212
  116.1069 1748323.4 538
  119.0853 111469 34
  121.0647 1978296.3 608
  129.0698 130658.1 40
  131.0855 600464.2 184
  133.0647 3245496.1 999
  135.0809 233814.8 71
  141.0701 134460.8 41
  144.057 175115.6 53
  147.0804 249182 76
  148.0754 569367.2 175
  159.0802 1759260.9 541
  163.0866 471134.9 145
  165.0907 280854.6 86
  176.1068 305151.6 93
  177.0911 290003.7 89
  191.1069 377333.1 116
