ACCESSION: MSBNK-UFZ-WANA2405213166PH
RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.999 min

MS$FOCUSED_ION: BASE_PEAK 235.1813
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19350924
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$SPLASH: splash10-0002-6900000000-273532ea504ff4bfe2e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.46
  57.0334 C3H5O+ 1 57.0335 -2.12
  58.065 C3H8N+ 1 58.0651 -2.6
  72.0807 C4H10N+ 1 72.0808 -0.54
  74.06 C3H8NO+ 1 74.06 -0.44
  79.0542 C6H7+ 1 79.0542 0.13
  81.0699 C6H9+ 1 81.0699 0.53
  84.0809 C5H10N+ 1 84.0808 1.21
  89.0387 C7H5+ 1 89.0386 1.06
  91.0543 C7H7+ 1 91.0542 0.94
  93.0699 C7H9+ 1 93.0699 0.33
  95.0492 C6H7O+ 1 95.0491 1.12
  98.0965 C6H12N+ 1 98.0964 0.68
  100.1121 C6H14N+ 1 100.1121 0.44
  105.0337 C7H5O+ 1 105.0335 1.82
  105.07 C8H9+ 1 105.0699 1.08
  107.0492 C7H7O+ 1 107.0491 0.85
  109.0649 C7H9O+ 1 109.0648 1.18
  115.0542 C9H7+ 1 115.0542 -0.14
  116.1071 C6H14NO+ 1 116.107 1.04
  117.07 C9H9+ 1 117.0699 0.98
  119.0493 C8H7O+ 1 119.0491 1.22
  121.0649 C8H9O+ 1 121.0648 0.5
  123.0441 C7H7O2+ 1 123.0441 0.75
  133.065 C9H9O+ 1 133.0648 1.71
  135.0443 C8H7O2+ 1 135.0441 1.76
  137.0599 C8H9O2+ 1 137.0597 1.29
  145.065 C10H9O+ 1 145.0648 1.2
  153.0547 C8H9O3+ 1 153.0546 0.52
  162.0916 C10H12NO+ 1 162.0913 1.86
  163.0756 C10H11O2+ 1 163.0754 1.42
  165.0548 C9H9O3+ 1 165.0546 1.01
  179.0703 C10H11O3+ 1 179.0703 0.1
  191.0705 C11H11O3+ 1 191.0703 1.42
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0493 598582.9 404
  57.0334 7921.8 5
  58.065 46444.6 31
  72.0807 443945.8 300
  74.06 352219.5 238
  79.0542 123362.6 83
  81.0699 21056 14
  84.0809 28347 19
  89.0387 39243.7 26
  91.0543 205954.1 139
  93.0699 21944.5 14
  95.0492 87527.7 59
  98.0965 169983.7 115
  100.1121 31214.1 21
  105.0337 7493.8 5
  105.07 11100.3 7
  107.0492 109933.5 74
  109.0649 99558.9 67
  115.0542 15070.2 10
  116.1071 122995 83
  117.07 89753.8 60
  119.0493 156274.1 105
  121.0649 11080 7
  123.0441 54065.8 36
  133.065 45877.1 31
  135.0443 25091 16
  137.0599 152634.5 103
  145.065 1476628.4 999
  153.0547 13853.9 9
  162.0916 13113.9 8
  163.0756 42574.1 28
  165.0548 302646.3 204
  179.0703 11195.6 7
  191.0705 115279.1 77
//