ACCESSION: MSBNK-Athens_Univ-AU202504
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.709 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$FOCUSED_ION: BASE_PEAK 268.1541
MS$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: splash10-0002-0900000000-8ecde01aa568c5a8607b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.53
116.0592 C9H8+ 1 116.0621 -24.16
117.0693 C9H9+ 1 117.0699 -4.95
118.0728 C8[13]CH9+ 1 118.0738 -8.58
119.0486 C8H7O+ 1 119.0491 -4.34
121.0632 C8H9O+ 1 121.0648 -13.31
123.0433 C7H7O2+ 1 123.0441 -5.79
127.0545 C10H7+ 1 127.0542 2.19
131.0479 C9H7O+ 1 131.0491 -9.58
133.0634 C9H9O+ 1 133.0648 -10.29
134.0596 C8H8NO+ 2 134.06 -3.21
135.0432 C8H7O2+ 1 135.0441 -6.37
137.0586 C8H9O2+ 1 137.0597 -8.2
144.0556 C10H8O+ 1 144.057 -9.56
145.0637 C10H9O+ 1 145.0648 -7.46
146.0669 C9[13]CH9O+ 1 146.0687 -12.22
147.0414 C9H7O2+ 1 147.0441 -17.99
147.0707 C8[13]C2H9O+ 1 147.072 -8.97
153.0534 C8H9O3+ 1 153.0546 -7.86
155.0593 C7H9NO3+ 1 155.0577 10.58
163.0739 C10H11O2+ 1 163.0754 -8.67
164.0523 C12H6N+ 1 164.0495 17.49
165.0535 C9H9O3+ 2 165.0546 -6.76
166.0569 C8[13]CH9O3+ 1 166.0585 -9.72
191.0692 C11H11O3+ 2 191.0703 -5.68
192.0716 C10[13]CH11O3+ 1 192.0742 -13.23
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115.0536 11068 68
116.0592 1960 12
117.0693 8404 51
118.0728 1136 7
119.0486 6340 39
121.0632 1004 6
123.0433 5348 32
127.0545 1052 6
131.0479 2156 13
133.0634 5056 31
134.0596 1196 7
135.0432 6328 38
137.0586 12580 77
144.0556 2648 16
145.0637 162096 999
146.0669 15356 94
147.0414 1124 6
147.0707 944 5
153.0534 4120 25
155.0593 1928 11
163.0739 3560 21
164.0523 2680 16
165.0535 18996 117
166.0569 1884 11
191.0692 6120 37
192.0716 900 5
//
