ACCESSION: MSBNK-Athens_Univ-AU202503
RECORD_TITLE: Atenolol acid; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.708 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: splash10-0002-0900000000-4179aad051f37390855f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.8
116.1064 C6H14NO+ 2 116.107 -4.79
117.0693 C9H9+ 1 117.0699 -4.68
119.0482 C8H7O+ 1 119.0491 -8.15
123.0432 C7H7O2+ 1 123.0441 -6.69
133.064 C9H9O+ 1 133.0648 -5.71
135.043 C8H7O2+ 1 135.0441 -7.96
137.0586 C8H9O2+ 1 137.0597 -8.15
145.064 C10H9O+ 1 145.0648 -5.73
146.0671 C9[13]CH9O+ 1 146.0687 -10.7
147.0426 C9H7O2+ 1 147.0441 -10.05
147.0702 C8[13]C2H9O+ 1 147.072 -12.38
153.0535 C8H9O3+ 2 153.0546 -7.15
162.0897 C7H14O4+ 2 162.0887 6.52
163.0743 C10H11O2+ 1 163.0754 -6.64
164.0529 C12H6N+ 1 164.0495 20.58
165.0536 C9H9O3+ 2 165.0546 -6.02
166.057 C8[13]CH9O3+ 1 166.0585 -9.46
179.069 C10H11O3+ 2 179.0703 -7.16
191.0693 C11H11O3+ 2 191.0703 -4.85
192.0727 C10[13]CH11O3+ 1 192.0742 -7.77
226.1066 C11H16NO4+ 1 226.1074 -3.25
227.1093 C10[13]CH16NO4+ 1 227.1113 -8.63
250.1438 C14H20NO3+ 1 250.1438 0.26
268.1537 C14H22NO4+ 1 268.1543 -2.3
269.1573 C13[13]CH22NO4+ 1 269.1582 -3.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115.0536 4292 13
116.1064 5396 16
117.0693 4316 13
119.0482 8020 25
123.0432 5456 17
133.064 6692 20
135.043 2292 7
137.0586 17232 53
145.064 320404 999
146.0671 30412 94
147.0426 2148 6
147.0702 1724 5
153.0535 3324 10
162.0897 4648 14
163.0743 10728 33
164.0529 1964 6
165.0536 93596 291
166.057 8180 25
179.069 6524 20
191.0693 118176 368
192.0727 12268 38
226.1066 19664 61
227.1093 3140 9
250.1438 2288 7
268.1537 28536 88
269.1573 5528 17
//
