ACCESSION: MSBNK-Eawag-EA069711
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0002-3900000000-fd6611f15900f76aa9c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.0651 C3H8N+ 1 58.0651 0.07
67.0543 C5H7+ 1 67.0542 1.39
72.0808 C4H10N+ 1 72.0808 0.34
74.0601 C3H8NO+ 1 74.06 0.4
79.0542 C6H7+ 1 79.0542 -0.08
81.0698 C6H9+ 1 81.0699 -0.82
84.0808 C5H10N+ 1 84.0808 -0.07
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 1 95.0491 0.51
98.0964 C6H12N+ 1 98.0964 0.04
100.1121 C6H14N+ 1 100.1121 0.34
105.0698 C8H9+ 1 105.0699 -0.44
107.0491 C7H7O+ 1 107.0491 -0.11
109.0648 C7H9O+ 1 109.0648 0.08
116.107 C6H14NO+ 1 116.107 0.25
117.0698 C9H9+ 1 117.0699 -0.48
119.0491 C8H7O+ 1 119.0491 -0.01
121.0647 C8H9O+ 1 121.0648 -1
123.044 C7H7O2+ 1 123.0441 -0.29
133.0648 C9H9O+ 1 133.0648 0.29
135.0439 C8H7O2+ 1 135.0441 -1.38
137.0597 C8H9O2+ 1 137.0597 0.03
145.0649 C10H9O+ 1 145.0648 0.47
147.0444 C9H7O2+ 1 147.0441 2.61
162.0915 C10H12NO+ 1 162.0913 0.86
163.0502 C8H7N2O2+ 1 163.0502 0.04
163.0754 C10H11O2+ 1 163.0754 0.09
165.0547 C9H9O3+ 1 165.0546 0.24
179.0699 C10H11O3+ 1 179.0703 -1.96
191.0702 C11H11O3+ 1 191.0703 -0.37
226.1072 C11H16NO4+ 1 226.1074 -0.99
268.1549 C14H22NO4+ 1 268.1543 2.03
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0495 87507.4 205
58.0651 10163.7 23
67.0543 2183.5 5
72.0808 72557.4 170
74.0601 80366.7 188
79.0542 14012.5 32
81.0698 4370.2 10
84.0808 3971.7 9
89.0386 4063.6 9
91.0542 51011.5 119
93.0699 3478.1 8
95.0492 15485.9 36
98.0964 58858.9 137
100.1121 8605.6 20
105.0698 4672.3 10
107.0491 19516 45
109.0648 22117.2 51
116.107 55604.7 130
117.0698 16796.4 39
119.0491 41831.2 98
121.0647 2249.8 5
123.044 15215 35
133.0648 10209.3 23
135.0439 5238.8 12
137.0597 36162.7 84
145.0649 426172.5 999
147.0444 2964.9 6
162.0915 5695.1 13
163.0502 52974.2 124
163.0754 16083.8 37
165.0547 99993 234
179.0699 4426 10
191.0702 107531.8 252
226.1072 13019.2 30
268.1549 14706.4 34
//
