ACCESSION: MSBNK-Eawag-EA069712
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 697
CH$NAME: Atenolol acid
CH$NAME: Metoprolol acid
CH$NAME: 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H21NO4
CH$EXACT_MASS: 267.1471
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
CH$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: PUBCHEM
CID:62936
CH$LINK: INCHIKEY
PUQIRTNPJRFRCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
56653
CH$LINK: COMPTOX
DTXSID70881080
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1553
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-5900000000-52af0d04374d0d8c6439
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
58.0652 C3H8N+ 1 58.0651 0.42
67.0545 C5H7+ 1 67.0542 3.63
72.0808 C4H10N+ 1 72.0808 0.34
74.0601 C3H8NO+ 1 74.06 0.54
77.0387 C6H5+ 1 77.0386 1.08
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.66
84.0807 C5H10N+ 1 84.0808 -1.02
89.0386 C7H5+ 1 89.0386 0.38
91.0542 C7H7+ 1 91.0542 0.04
93.0701 C7H9+ 1 93.0699 2.18
95.0491 C6H7O+ 1 95.0491 0.09
98.0964 C6H12N+ 1 98.0964 -0.06
100.1122 C6H14N+ 1 100.1121 1.04
105.0697 C8H9+ 1 105.0699 -1.78
107.0492 C7H7O+ 1 107.0491 0.18
109.0648 C7H9O+ 1 109.0648 0.08
115.0542 C9H7+ 1 115.0542 -0.32
116.1071 C6H14NO+ 1 116.107 0.6
117.0699 C9H9+ 1 117.0699 0.2
119.0492 C8H7O+ 1 119.0491 0.33
121.0648 C8H9O+ 1 121.0648 -0.01
123.0441 C7H7O2+ 1 123.0441 0.44
133.0648 C9H9O+ 1 133.0648 0.14
135.0441 C8H7O2+ 1 135.0441 0.55
137.0597 C8H9O2+ 1 137.0597 0.03
145.0648 C10H9O+ 1 145.0648 0.27
147.0439 C9H7O2+ 1 147.0441 -0.86
155.0605 C10H7N2+ 1 155.0604 0.94
163.0502 C8H7N2O2+ 1 163.0502 0.04
163.0752 C10H11O2+ 1 163.0754 -0.96
165.0547 C9H9O3+ 1 165.0546 0.36
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0495 64029.8 213
58.0652 7411.8 24
67.0545 1852.4 6
72.0808 35204.9 117
74.0601 51354.2 170
77.0387 5786.7 19
79.0542 61390.6 204
81.0699 6019.3 20
84.0807 4204.8 13
89.0386 21163.3 70
91.0542 59157.5 196
93.0701 3792.2 12
95.0491 20223.9 67
98.0964 19727.1 65
100.1122 6745.2 22
105.0697 2905.7 9
107.0492 35854.2 119
109.0648 21885.9 72
115.0542 11107.9 36
116.1071 13512.1 44
117.0699 27698.8 92
119.0492 27244.6 90
121.0648 3769 12
123.0441 11804.6 39
133.0648 8740.1 29
135.0441 11991.8 39
137.0597 19177.1 63
145.0648 300190 999
147.0439 2885.9 9
155.0605 4412 14
163.0502 81601.4 271
163.0752 6789.2 22
165.0547 29392.7 97
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