ACCESSION: MSBNK-UFZ-WANA2405155BE0PH
RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-006t-6900000000-c4d6b6c8ece3ed449b7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.51
  58.065 C3H8N+ 1 58.0651 -2.97
  60.0806 C3H10N+ 1 60.0808 -3.31
  72.0807 C4H10N+ 1 72.0808 -0.53
  74.06 C3H8NO+ 1 74.06 -0.42
  79.0542 C6H7+ 1 79.0542 -0.22
  81.0699 C6H9+ 1 81.0699 0.67
  84.0809 C5H10N+ 1 84.0808 1.72
  86.0961 C5H12N+ 1 86.0964 -3.53
  91.0543 C7H7+ 1 91.0542 0.79
  93.07 C7H9+ 1 93.0699 1.24
  95.0493 C6H7O+ 1 95.0491 1.28
  98.0965 C6H12N+ 1 98.0964 0.91
  100.1122 C6H14N+ 1 100.1121 1.4
  107.0492 C7H7O+ 1 107.0491 0.51
  109.0649 C7H9O+ 1 109.0648 1.4
  116.1071 C6H14NO+ 1 116.107 0.89
  117.07 C9H9+ 1 117.0699 0.96
  119.0493 C8H7O+ 1 119.0491 0.96
  123.0442 C7H7O2+ 1 123.0441 1.05
  133.0649 C9H9O+ 1 133.0648 1.12
  137.0599 C8H9O2+ 1 137.0597 1.14
  145.0649 C10H9O+ 1 145.0648 1.08
  147.0439 C9H7O2+ 1 147.0441 -1.37
  149.0591 C9H9O2+ 1 149.0597 -4.32
  162.0914 C10H12NO+ 1 162.0913 0.6
  163.0755 C10H11O2+ 1 163.0754 0.91
  165.0548 C9H9O3+ 1 165.0546 1.04
  179.0704 C10H11O3+ 1 179.0703 0.92
  191.0705 C11H11O3+ 1 191.0703 1.3
  226.1077 C11H16NO4+ 1 226.1074 1.29
  250.1443 C14H20NO3+ 1 250.1438 1.97
  268.1546 C14H22NO4+ 1 268.1543 1.08
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0493 327046.3 382
  58.065 26387.1 30
  60.0806 3769.5 4
  72.0807 321620.6 376
  74.06 259519.1 303
  79.0542 13851.2 16
  81.0699 5743.1 6
  84.0809 14776.1 17
  86.0961 2618.6 3
  91.0543 75288.7 88
  93.07 9938 11
  95.0493 25703.3 30
  98.0965 192056 224
  100.1122 15394.9 18
  107.0492 27962.3 32
  109.0649 38412.3 44
  116.1071 140544.7 164
  117.07 26267.6 30
  119.0493 70095.5 82
  123.0442 18542.7 21
  133.0649 22917.7 26
  137.0599 76073.2 89
  145.0649 853325.7 999
  147.0439 3616.7 4
  149.0591 3501.6 4
  162.0914 15560.7 18
  163.0755 35449.9 41
  165.0548 266748 312
  179.0704 13625.5 15
  191.0705 259636.2 303
  226.1077 34259.1 40
  250.1443 2727.4 3
  268.1546 32301.4 37
//