ACCESSION: EA017213
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; 90%; R=30000; [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 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -0.88
  56.0495 1 C3H6N+ 56.0495 -0.28
  58.0651 1 C3H8N+ 58.0651 -0.1
  72.0808 1 C4H10N+ 72.0808 -0.08
  74.06 1 C3H8NO+ 74.06 0
  77.0386 1 C6H5+ 77.0386 -0.22
  79.0542 1 C6H7+ 79.0542 -0.08
  84.0808 1 C5H10N+ 84.0808 0.76
  91.0542 1 C7H7+ 91.0542 -0.18
  93.0699 1 C7H9+ 93.0699 -0.29
  98.0965 1 C6H12N+ 98.0964 0.76
  100.112 1 C6H14N+ 100.1121 -1.16
  103.0542 1 C8H7+ 103.0542 0.13
  104.0621 1 C8H8+ 104.0621 0.27
  105.0446 1 C6H5N2+ 105.0447 -1
  105.0699 1 C8H9+ 105.0699 -0.06
  107.0491 1 C7H7O+ 107.0491 -0.57
  115.0542 1 C9H7+ 115.0542 -0.14
  116.062 1 C9H8+ 116.0621 -0.45
  116.107 1 C6H14NO+ 116.107 -0.26
  117.07 1 C9H9+ 117.0699 1.05
  119.0491 1 C8H7O+ 119.0491 -0.43
  119.0854 1 C9H11+ 119.0855 -0.73
  120.0569 1 C8H8O+ 120.057 -0.39
  121.0648 1 C8H9O+ 121.0648 -0.18
  129.0699 1 C10H9+ 129.0699 0.41
  131.0491 1 C9H7O+ 131.0491 -0.09
  131.0855 1 C10H11+ 131.0855 -0.13
  133.0647 1 C9H9O+ 133.0648 -0.46
  135.0804 1 C9H11O+ 135.0804 -0.6
  141.0698 1 C11H9+ 141.0699 -0.69
  144.0569 1 C10H8O+ 144.057 -0.32
  147.0805 1 C10H11O+ 147.0804 0.13
  148.0756 1 C9H10NO+ 148.0757 -0.61
  159.0803 1 C11H11O+ 159.0804 -0.83
  163.0866 1 C9H11N2O+ 163.0866 -0.18
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  53.0385 16523.2 12
  56.0495 395686.8 295
  58.0651 87111.2 65
  72.0808 230662.7 172
  74.06 535153.3 400
  77.0386 227006.8 169
  79.0542 323503 241
  84.0808 55233.7 41
  91.0542 652601.8 487
  93.0699 124079.7 92
  98.0965 38778 28
  100.112 55519.3 41
  103.0542 1336442.8 999
  104.0621 53036.9 39
  105.0446 78230.4 58
  105.0699 802462.2 599
  107.0491 38457.4 28
  115.0542 176078.1 131
  116.062 129543.8 96
  116.107 99141.1 74
  117.07 44375.9 33
  119.0491 23040.3 17
  119.0854 18709.9 13
  120.0569 60568.3 45
  121.0648 566224.5 423
  129.0699 50596.9 37
  131.0491 36119.9 26
  131.0855 71430.5 53
  133.0647 390763 292
  135.0804 70354.6 52
  141.0698 53443.7 39
  144.0569 145701.5 108
  147.0805 22736.3 16
  148.0756 100688.8 75
  159.0803 37993.2 28
  163.0866 116590.7 87
