ACCESSION: MSBNK-Athens_Univ-AU202502
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2025

CH$NAME: Atenolol acid
CH$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: 267.1470582
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.733 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 268.1539
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0390000000-2ed93763972ef601bf81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1061 C6H14NO+ 2 116.107 -8.08
  145.0636 C10H9O+ 1 145.0648 -7.91
  146.0672 C9[13]CH9O+ 1 146.0687 -10.39
  162.0901 C10H12NO+ 2 162.0913 -7.96
  163.0734 C10H11O2+ 1 163.0754 -12.02
  165.0534 C9H9O3+ 2 165.0546 -7.25
  179.0688 C10H11O3+ 2 179.0703 -7.95
  191.0694 C11H11O3+ 2 191.0703 -4.71
  192.0726 C10[13]CH11O3+ 1 192.0742 -8.26
  208.0958 C11H14NO3+ 1 208.0968 -4.79
  226.1064 C11H16NO4+ 1 226.1074 -4.57
  227.1101 C10[13]CH16NO4+ 1 227.1113 -5.35
  250.143 C14H20NO3+ 1 250.1438 -3.06
  268.154 C14H22NO4+ 1 268.1543 -1.35
  269.1569 C13[13]CH22NO4+ 1 269.1582 -5.06
  270.1583 C12[13]C2H22NO4+ 1 270.1616 -12.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  116.1061 11656 13
  145.0636 95300 111
  146.0672 10480 12
  162.0901 4916 5
  163.0734 6628 7
  165.0534 45684 53
  179.0688 5428 6
  191.0694 251640 293
  192.0726 26724 31
  208.0958 7452 8
  226.1064 128772 150
  227.1101 11984 13
  250.143 27472 32
  268.154 855184 999
  269.1569 109992 128
  270.1583 11428 13
//