ACCESSION: MSBNK-Athens_Univ-AU202505
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.706 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$FOCUSED_ION: BASE_PEAK 268.1542
MS$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: splash10-0002-0900000000-0c6733fa78157c70ae8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.19
116.0593 C9H8+ 1 116.0621 -23.46
117.0693 C9H9+ 1 117.0699 -4.85
118.0721 C8[13]CH9+ 1 118.0738 -14.13
119.0481 C8H7O+ 1 119.0491 -8.55
120.0545 C8H8O+ 1 120.057 -20.75
121.0643 C8H9O+ 1 121.0648 -4.18
123.0435 C7H7O2+ 1 123.0441 -4.51
127.0537 C10H7+ 1 127.0542 -4.13
131.0487 C9H7O+ 1 131.0491 -3.04
132.0555 C9H8O+ 1 132.057 -10.8
133.0641 C9H9O+ 1 133.0648 -5.29
134.0605 C8H8NO+ 2 134.06 3.32
135.0431 C8H7O2+ 1 135.0441 -6.76
136.0489 C7[13]CH7O2+ 1 136.048 6.69
137.0587 C8H9O2+ 1 137.0597 -7.47
144.0561 C10H8O+ 1 144.057 -6.21
145.0636 C10H9O+ 1 145.0648 -8.12
146.0664 C9[13]CH9O+ 1 146.0687 -15.76
147.0422 C9H7O2+ 1 147.0441 -12.69
153.0523 C8H9O3+ 1 153.0546 -15
155.0593 C7H9NO3+ 1 155.0577 10.37
156.064 C7H10NO3+ 1 156.0655 -9.65
163.0742 C10H11O2+ 1 163.0754 -6.99
164.0509 C12H6N+ 1 164.0495 8.79
165.0529 C9H9O3+ 1 165.0546 -10.14
191.0708 C11H11O3+ 2 191.0703 2.56
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
115.0535 14204 288
116.0593 2736 55
117.0693 5460 111
118.0721 736 14
119.0481 2164 44
120.0545 468 9
121.0643 672 13
123.0435 1468 29
127.0537 1380 28
131.0487 1532 31
132.0555 716 14
133.0641 1356 27
134.0605 668 13
135.0431 3600 73
136.0489 436 8
137.0587 1676 34
144.0561 4328 88
145.0636 49128 999
146.0664 4796 97
147.0422 592 12
153.0523 1004 20
155.0593 2888 58
156.064 364 7
163.0742 556 11
164.0509 872 17
165.0529 1572 31
191.0708 380 7
//
