ACCESSION: MSBNK-Eawag-EA069713
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-054k-8900000000-f2be1b57a085386b544d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
58.0651 C3H8N+ 1 58.0651 0.07
67.0542 C5H7+ 1 67.0542 -0.4
72.0808 C4H10N+ 1 72.0808 0.2
74.06 C3H8NO+ 1 74.06 0
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.41
84.0808 C5H10N+ 1 84.0808 0.05
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 0.04
93.0698 C7H9+ 1 93.0699 -1.04
95.0491 C6H7O+ 1 95.0491 -0.33
98.0964 C6H12N+ 1 98.0964 -0.06
100.112 C6H14N+ 1 100.1121 -0.36
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 -0.16
107.0491 C7H7O+ 1 107.0491 -0.11
109.0648 C7H9O+ 1 109.0648 -0.1
115.0542 C9H7+ 1 115.0542 -0.14
116.107 C6H14NO+ 1 116.107 0.34
117.0699 C9H9+ 1 117.0699 -0.06
119.0491 C8H7O+ 1 119.0491 -0.01
121.0648 C8H9O+ 1 121.0648 0.4
123.044 C7H7O2+ 1 123.0441 -0.54
133.0648 C9H9O+ 1 133.0648 0.14
135.044 C8H7O2+ 1 135.0441 -0.12
137.0597 C8H9O2+ 1 137.0597 0.1
145.0648 C10H9O+ 1 145.0648 -0.01
155.0603 C10H7N2+ 1 155.0604 -0.16
163.0502 C8H7N2O2+ 1 163.0502 -0.27
165.0546 C9H9O3+ 1 165.0546 -0.25
226.1082 C11H16NO4+ 1 226.1074 3.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0495 41307 326
58.0651 5551.2 43
67.0542 3211.7 25
72.0808 12933.5 102
74.06 19557.5 154
77.0385 14045.1 111
79.0542 99934.1 790
81.0699 7025.6 55
84.0808 2802.1 22
89.0386 38879.7 307
91.0542 60269.1 476
93.0698 1698.4 13
95.0491 16932.9 133
98.0964 3343.5 26
100.112 2869.9 22
105.0447 3018.9 23
105.0699 4910.9 38
107.0491 43048.2 340
109.0648 9078.8 71
115.0542 29080.3 229
116.107 2033 16
117.0699 32185.2 254
119.0491 13821.8 109
121.0648 2005.8 15
123.044 6903.7 54
133.0648 4263.4 33
135.044 8598.3 67
137.0597 5380.8 42
145.0648 126355.4 999
155.0603 3770.7 29
163.0502 30282.5 239
165.0546 2409.7 19
226.1082 1743.3 13
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