ACCESSION: MSBNK-Eawag-EQ267008
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-07e4-9200000000-0463dff5eeb8d36abe08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.63
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.26
57.0335 C3H5O+ 1 57.0335 0.33
58.0652 C3H8N+ 1 58.0651 0.76
61.0072 C5H+ 1 61.0073 -1.58
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.37
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 0.74
67.0542 C5H7+ 1 67.0542 0.2
67.9892 C3O2+ 1 67.9893 -0.45
74.06 C3H8NO+ 1 74.06 -0.27
75.0229 C6H3+ 1 75.0229 0.18
76.0308 C6H4+ 1 76.0308 0.77
77.0385 C6H5+ 1 77.0386 -0.47
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.11
89.0386 C7H5+ 1 89.0386 0.15
90.0339 C6H4N+ 1 90.0338 1.27
90.0465 C7H6+ 1 90.0464 1.09
91.0543 C7H7+ 1 91.0542 0.48
93.0574 C6H7N+ 1 93.0573 1.39
94.0414 C6H6O+ 1 94.0413 0.78
94.0652 C6H8N+ 1 94.0651 0.58
95.0492 C6H7O+ 1 95.0491 0.41
96.0445 C5H6NO+ 1 96.0444 1.46
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.52
104.0623 C8H8+ 1 104.0621 2.29
105.0448 C6H5N2+ 1 105.0447 0.53
106.0651 C7H8N+ 1 106.0651 -0.43
107.0492 C7H7O+ 1 107.0491 0.27
114.0465 C9H6+ 1 114.0464 0.51
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.38
116.062 C9H8+ 1 116.0621 -0.1
117.0573 C8H7N+ 1 117.0573 0.34
117.07 C9H9+ 1 117.0699 1.31
119.0494 C8H7O+ 1 119.0491 2.09
127.0543 C10H7+ 1 127.0542 0.66
128.0621 C10H8+ 1 128.0621 0.14
131.0491 C9H7O+ 1 131.0491 -0.01
135.0552 C7H7N2O+ 1 135.0553 -0.44
144.0568 C10H8O+ 1 144.057 -1.43
145.0649 C10H9O+ 1 145.0648 1.02
155.0605 C10H7N2+ 1 155.0604 0.49
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
50.0151 940165.5 62
51.023 2646516.5 175
53.0022 238025.2 15
53.0386 2855856.5 189
54.0339 59885.7 3
55.0179 853469.8 56
56.0495 3344401 221
57.0335 37383.2 2
58.0652 33051.4 2
61.0072 44517.6 2
62.0151 490235.3 32
63.023 8806804 583
65.0386 7216929.5 478
66.0464 172868.2 11
67.0417 221531 14
67.0542 54806.8 3
67.9892 24579.2 1
74.06 427616.7 28
75.0229 203059.3 13
76.0308 44136 2
77.0385 4537412 300
78.0339 160380.8 10
78.0464 667674.7 44
79.0542 3479218.8 230
80.0494 263107.8 17
81.0335 419458.7 27
89.0386 15070305 999
90.0339 134384.5 8
90.0465 472752.4 31
91.0543 9855341 653
93.0574 152100.4 10
94.0414 66058.7 4
94.0652 61441.5 4
95.0492 9353331 620
96.0445 158049.2 10
102.0464 258007.6 17
103.0542 724165.8 48
104.0495 145621 9
104.0623 36926.9 2
105.0448 4861897 322
106.0651 230651 15
107.0492 7704696.5 510
114.0465 28208.3 1
115.0543 6333924.5 419
116.0495 222464.4 14
116.062 379761.1 25
117.0573 345183.1 22
117.07 174561.7 11
119.0494 27978.2 1
127.0543 45194 2
128.0621 56726.1 3
131.0491 237642.2 15
135.0552 123584.6 8
144.0568 234157.6 15
145.0649 155985.8 10
155.0605 32623.9 2
//
