ACCESSION: MSBNK-UFZ-WANA240511C9CFPH
RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metoprolol acid
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NO₄
CH$EXACT_MASS: 267.147058152
CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1
CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
CH$LINK: CAS 56392-14-4
CH$LINK: CHEBI 83478
CH$LINK: PUBCHEM CID:62936
CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56653
CH$LINK: COMPTOX DTXSID70881080

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.032 min

MS$FOCUSED_ION: BASE_PEAK 235.1817
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16525449
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 3.11.2

PK$SPLASH: splash10-014i-3690000000-96997427bcb67d3469a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.44
  58.0649 C3H8N+ 1 58.0651 -3.04
  60.0806 C3H10N+ 1 60.0808 -2.11
  72.0807 C4H10N+ 1 72.0808 -0.63
  74.06 C3H8NO+ 1 74.06 -0.42
  86.0965 C5H12N+ 1 86.0964 1.34
  91.0543 C7H7+ 1 91.0542 1.21
  98.0965 C6H12N+ 1 98.0964 0.91
  100.1122 C6H14N+ 1 100.1121 1.4
  107.0493 C7H7O+ 1 107.0491 1.79
  116.1071 C6H14NO+ 1 116.107 0.76
  119.0492 C8H7O+ 1 119.0491 0.32
  133.065 C9H9O+ 1 133.0648 1.35
  137.0599 C8H9O2+ 1 137.0597 1.7
  145.0649 C10H9O+ 1 145.0648 1.08
  162.0915 C10H12NO+ 1 162.0913 1.17
  163.0754 C10H11O2+ 1 163.0754 0.44
  165.0548 C9H9O3+ 1 165.0546 0.95
  179.0705 C10H11O3+ 1 179.0703 1.1
  191.0705 C11H11O3+ 1 191.0703 1.06
  204.1383 C13H18NO+ 1 204.1383 0.17
  207.1017 C12H15O3+ 1 207.1016 0.71
  208.0971 C11H14NO3+ 1 208.0968 1.18
  226.1076 C11H16NO4+ 1 226.1074 1.08
  233.1177 C14H17O3+ 1 233.1172 2.09
  250.144 C14H20NO3+ 1 250.1438 1.05
  268.1546 C14H22NO4+ 1 268.1543 1.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0493 202625.3 93
  58.0649 22035.4 10
  60.0806 5119.8 2
  72.0807 382909.3 176
  74.06 219884.8 101
  86.0965 8313.3 3
  91.0543 7296.4 3
  98.0965 376379.2 173
  100.1122 2989.3 1
  107.0493 4468 2
  116.1071 404255.5 185
  119.0492 8588.7 3
  133.065 8525.7 3
  137.0599 11861.4 5
  145.0649 392646.1 180
  162.0915 18146.6 8
  163.0754 21170.3 9
  165.0548 176306.9 81
  179.0705 19598.4 9
  191.0705 1008190.8 463
  204.1383 3065 1
  207.1017 3664.7 1
  208.0971 22858.6 10
  226.1076 493103.6 226
  233.1177 9263.4 4
  250.144 101141.3 46
  268.1546 2172729.8 999
//