ACCESSION: MSBNK-Eawag-EQ267005
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2670
CH$NAME: Atenolol-desisopropyl
CH$NAME: 4-(3-Amino-2-hydroxypropoxy)phenylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.11609
CH$SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
CH$IUPAC: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
CH$LINK: CAS
81346-71-6
CH$LINK: PUBCHEM
CID:14211540
CH$LINK: INCHIKEY
UWMXVJVTKRSOPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21896503
CH$LINK: COMPTOX
DTXSID10557479
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.1233
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0ac1-5900000000-88b62c541fb0cd33e743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.83
51.0228 C4H3+ 1 51.0229 -1.89
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 -0.29
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.26
57.0335 C3H5O+ 1 57.0335 -0.2
58.0652 C3H8N+ 1 58.0651 0.42
63.0228 C5H3+ 1 63.0229 -2.01
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 0.35
74.06 C3H8NO+ 1 74.06 -0.27
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.57
89.0386 C7H5+ 1 89.0386 0.04
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.57
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.2
103.0542 C8H7+ 1 103.0542 -0.26
104.0621 C8H8+ 1 104.0621 0.75
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
106.0652 C7H8N+ 1 106.0651 0.32
107.0491 C7H7O+ 1 107.0491 0.08
108.0807 C7H10N+ 1 108.0808 -0.61
109.0648 C7H9O+ 1 109.0648 -0.01
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.21
116.062 C9H8+ 1 116.0621 -0.01
117.0335 C8H5O+ 1 117.0335 0.08
117.0574 C8H7N+ 1 117.0573 0.85
117.0699 C9H9+ 1 117.0699 0.11
118.0413 C8H6O+ 1 118.0413 -0.05
119.0492 C8H7O+ 1 119.0491 0.49
121.0648 C8H9O+ 1 121.0648 0.24
122.06 C7H8NO+ 1 122.06 0
127.0542 C10H7+ 1 127.0542 0.18
128.0621 C10H8+ 1 128.0621 0.06
131.0492 C9H7O+ 1 131.0491 0.52
132.0569 C9H8O+ 1 132.057 -0.35
133.0648 C9H9O+ 1 133.0648 0.37
134.06 C8H8NO+ 1 134.06 0.07
135.0441 C8H7O2+ 1 135.0441 0.33
135.0552 C7H7N2O+ 1 135.0553 -0.44
136.0757 C8H10NO+ 1 136.0757 0
137.0598 C8H9O2+ 1 137.0597 0.47
143.0732 C10H9N+ 1 143.073 1.81
144.0569 C10H8O+ 1 144.057 -0.18
144.0808 C10H10N+ 1 144.0808 0.24
145.0649 C10H9O+ 1 145.0648 0.4
146.0725 C10H10O+ 1 146.0726 -1.14
147.0441 C9H7O2+ 1 147.0441 0.03
147.0804 C10H11O+ 1 147.0804 -0.28
152.0707 C8H10NO2+ 1 152.0706 0.69
155.0604 C10H7N2+ 1 155.0604 -0.09
161.0597 C10H9O2+ 1 161.0597 0.15
162.0662 C8H8N3O+ 1 162.0662 0.26
162.0915 C10H12NO+ 1 162.0913 0.68
163.0753 C10H11O2+ 1 163.0754 -0.28
164.0706 C9H10NO2+ 1 164.0706 0.15
173.0599 C11H9O2+ 1 173.0597 0.89
178.0864 C10H12NO2+ 1 178.0863 0.76
182.0813 C9H12NO3+ 1 182.0812 0.88
190.0863 C11H12NO2+ 1 190.0863 0.08
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
50.015 39230.8 1
51.0228 63427 1
53.0386 273552.9 8
54.0338 41465.1 1
55.0179 262357.1 8
56.0495 21160480 661
57.0335 423326.5 13
58.0652 73954.3 2
63.0228 72403.2 2
65.0385 330420.3 10
67.0542 43347.6 1
74.06 20923450 653
77.0385 569935.4 17
78.0464 42765.9 1
79.0542 3390790 105
80.0494 54571.4 1
89.0386 4396862.5 137
91.0543 9855110 307
93.0699 3703019.2 115
94.0651 425888.6 13
95.0492 889808.1 27
103.0542 1196152.2 37
104.0621 71696.3 2
105.0448 560851.6 17
105.0699 6690988 209
106.0652 4741000 148
107.0491 9820806 306
108.0807 124658.3 3
109.0648 61991.4 1
115.0543 5851873 182
116.0495 1065074.8 33
116.062 191631.5 5
117.0335 1097249.9 34
117.0574 540349.9 16
117.0699 7376242.5 230
118.0413 38043.1 1
119.0492 4395730 137
121.0648 3600101.2 112
122.06 981654.2 30
127.0542 165936.5 5
128.0621 52642.6 1
131.0492 631309.1 19
132.0569 123140.9 3
133.0648 21165250 661
134.06 4995307.5 156
135.0441 634037.2 19
135.0552 164291.3 5
136.0757 177232.1 5
137.0598 245564.3 7
143.0732 34932 1
144.0569 553270.8 17
144.0808 325736.8 10
145.0649 31976912 999
146.0725 47546.6 1
147.0441 1489068.8 46
147.0804 148447.7 4
152.0707 441464.5 13
155.0604 904338.2 28
161.0597 119327.3 3
162.0662 1568546.8 49
162.0915 354835 11
163.0753 175623.5 5
164.0706 309803.5 9
173.0599 204702.9 6
178.0864 379444.9 11
182.0813 41465.6 1
190.0863 212163.8 6
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