MassBank Record: AU202506

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Atenolol acid; LC-ESI-QTOF; MS2; CE: Ramp 20.5-30.7 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU202506
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; CE: Ramp 20.5-30.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.5-30.7 eV AC$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 3.713 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$FOCUSED_ION: BASE_PEAK 268.1546 MS$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-4790000000-c2406a3a3b44fa4419a3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0491 C3H6N+ 1 56.0495 -6.35 57.0525 C2[13]CH6N+ 1 57.0534 -15.54 58.0646 C3H8N+ 1 58.0651 -9.35 60.0798 C3H10N+ 1 60.0808 -15.61 72.0804 C4H10N+ 1 72.0808 -4.95 73.0837 C3[13]CH10N+ 1 73.0847 -13.33 74.0598 C3H8NO+ 1 74.06 -3.76 75.063 C2[13]CH8NO+ 1 75.0639 -13.18 79.0541 C6H7+ 1 79.0542 -1.13 91.0544 C7H7+ 1 91.0542 2.23 95.0494 C6H7O+ 1 95.0491 2.66 98.0972 C6H12N+ 1 98.0964 8.04 99.0999 C5[13]CH12N+ 1 99.1003 -4.66 107.0495 C7H7O+ 1 107.0491 3.61 116.1074 C6H14NO+ 1 116.107 3.47 117.0698 C9H9+ 1 117.0699 -1 119.0486 C8H7O+ 1 119.0491 -4.68 123.044 C7H7O2+ 1 123.0441 -0.46 133.0643 C9H9O+ 1 133.0648 -3.65 137.0591 C8H9O2+ 1 137.0597 -4.64 145.0643 C10H9O+ 1 145.0648 -3.71 146.0675 C9[13]CH9O+ 1 146.0687 -7.88 153.0549 C8H9O3+ 2 153.0546 1.67 162.0901 C10H12NO+ 2 162.0913 -7.55 163.0743 C10H11O2+ 1 163.0754 -6.57 165.0538 C9H9O3+ 2 165.0546 -4.91 166.0569 C8[13]CH9O3+ 1 166.0585 -10.01 179.0694 C10H11O3+ 2 179.0703 -5.03 191.0699 C11H11O3+ 2 191.0703 -1.97 192.0734 C10[13]CH11O3+ 1 192.0742 -4.12 208.0963 C11H14NO3+ 1 208.0968 -2.64 226.107 C11H16NO4+ 1 226.1074 -1.48 227.1106 C10[13]CH16NO4+ 1 227.1113 -2.93 250.1435 C14H20NO3+ 1 250.1438 -1.1 251.1466 C13[13]CH20NO3+ 1 251.1477 -4.08 268.1544 C14H22NO4+ 1 268.1543 0.36 269.1578 C13[13]CH22NO4+ 1 269.1582 -1.45 270.1599 C12[13]C2H22NO4+ 1 270.1616 -6.26 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 56.0491 76936 240 57.0525 2984 9 58.0646 8196 25 60.0798 2812 8 72.0804 85024 265 73.0837 4344 13 74.0598 47868 149 75.063 1956 6 79.0541 1892 5 91.0544 5624 17 95.0494 2248 7 98.0972 32280 100 99.0999 1880 5 107.0495 1992 6 116.1074 20728 64 117.0698 2560 7 119.0486 3804 11 123.044 2280 7 133.0643 2656 8 137.0591 9264 28 145.0643 128260 400 146.0675 13316 41 153.0549 1916 5 162.0901 4340 13 163.0743 7476 23 165.0538 56376 175 166.0569 4972 15 179.0694 5072 15 191.0699 141284 440 192.0734 16000 49 208.0963 3804 11 226.107 78248 244 227.1106 7412 23 250.1435 15496 48 251.1466 2476 7 268.1544 320100 999 269.1578 62832 196 270.1599 5624 17 //