ACCESSION: MSBNK-UFZ-WANA240513D9F1PH
RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00r5-5920000000-b5409e524aed73ce4e70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.51
  58.0649 C3H8N+ 1 58.0651 -3.04
  60.0806 C3H10N+ 1 60.0808 -2.17
  72.0807 C4H10N+ 1 72.0808 -0.53
  74.06 C3H8NO+ 1 74.06 -0.42
  79.0542 C6H7+ 1 79.0542 -0.51
  81.0697 C6H9+ 1 81.0699 -1.68
  84.0808 C5H10N+ 1 84.0808 0.54
  86.0965 C5H12N+ 1 86.0964 0.37
  91.0543 C7H7+ 1 91.0542 1.21
  93.0699 C7H9+ 1 93.0699 -0.23
  95.0493 C6H7O+ 1 95.0491 2
  98.0965 C6H12N+ 1 98.0964 0.83
  100.112 C6H14N+ 1 100.1121 -0.81
  107.0493 C7H7O+ 1 107.0491 1.36
  109.0649 C7H9O+ 1 109.0648 1.19
  116.1071 C6H14NO+ 1 116.107 0.76
  117.07 C9H9+ 1 117.0699 1.23
  119.0492 C8H7O+ 1 119.0491 0.9
  123.0441 C7H7O2+ 1 123.0441 0.43
  133.0649 C9H9O+ 1 133.0648 0.78
  137.0598 C8H9O2+ 1 137.0597 1.03
  145.0649 C10H9O+ 1 145.0648 1.08
  147.0439 C9H7O2+ 1 147.0441 -1.26
  162.0915 C10H12NO+ 1 162.0913 0.98
  163.0755 C10H11O2+ 1 163.0754 0.82
  165.0548 C9H9O3+ 1 165.0546 1.04
  179.0704 C10H11O3+ 1 179.0703 0.67
  191.0705 C11H11O3+ 1 191.0703 1.38
  204.1392 C13H18NO+ 1 204.1383 4.58
  208.0967 C11H14NO3+ 1 208.0968 -0.73
  209.0817 C11H13O4+ 1 209.0808 3.98
  226.1076 C11H16NO4+ 1 226.1074 1.02
  250.1443 C14H20NO3+ 1 250.1438 2.09
  268.1547 C14H22NO4+ 1 268.1543 1.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0493 329359.7 420
  58.0649 35413.9 45
  60.0806 7976.9 10
  72.0807 437175.1 557
  74.06 292942.8 373
  79.0542 3538.6 4
  81.0697 3186.6 4
  84.0808 11868.1 15
  86.0965 5832.5 7
  91.0543 31944.7 40
  93.0699 4096.4 5
  95.0493 9143.4 11
  98.0965 354109.3 451
  100.112 9779.9 12
  107.0493 14116.3 18
  109.0649 16686.5 21
  116.1071 291425.2 371
  117.07 10072.6 12
  119.0492 42209.6 53
  123.0441 8179.4 10
  133.0649 16004.3 20
  137.0598 45970.3 58
  145.0649 782702.7 999
  147.0439 4635.3 5
  162.0915 22903.9 29
  163.0755 40539.2 51
  165.0548 308960.4 394
  179.0704 28217 36
  191.0705 706856.2 902
  204.1392 2777 3
  208.0967 8665.8 11
  209.0817 3031.8 3
  226.1076 183496.9 234
  250.1443 25030.7 31
  268.1547 356006.5 454
//