ACCESSION: MSBNK-Eawag-EQ267009
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0j4r-9100000000-afbf4552a98a1d2ddacd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.44
54.0339 C3H4N+ 1 54.0338 1.01
55.0179 C3H3O+ 1 55.0178 0.16
56.0495 C3H6N+ 1 56.0495 0.26
61.0072 C5H+ 1 61.0073 -0.43
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.63
67.0417 C4H5N+ 1 67.0417 0.29
67.0541 C5H7+ 1 67.0542 -1.74
67.9892 C3O2+ 1 67.9893 -0.45
74.06 C3H8NO+ 1 74.06 0
75.0229 C6H3+ 1 75.0229 -0.22
76.0308 C6H4+ 1 76.0308 1.16
77.0385 C6H5+ 1 77.0386 -0.6
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.82
81.0335 C5H5O+ 1 81.0335 0.23
89.0386 C7H5+ 1 89.0386 0.04
90.034 C6H4N+ 1 90.0338 1.6
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.37
93.0574 C6H7N+ 1 93.0573 1.39
95.0492 C6H7O+ 1 95.0491 0.3
96.0444 C5H6NO+ 1 96.0444 0.31
102.0464 C8H6+ 1 102.0464 -0.51
103.0542 C8H7+ 1 103.0542 0.23
104.0495 C7H6N+ 1 104.0495 -0.15
105.0448 C6H5N2+ 1 105.0447 0.53
107.0491 C7H7O+ 1 107.0491 -0.01
114.0465 C9H6+ 1 114.0464 1.3
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.42
117.0572 C8H7N+ 1 117.0573 -0.43
126.0464 C10H6+ 1 126.0464 -0.25
135.0552 C7H7N2O+ 1 135.0553 -0.96
144.0572 C10H8O+ 1 144.057 1.28
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0151 1875289.8 140
51.023 5286017 395
52.0308 47900.8 3
53.0022 343671 25
53.0386 2222519.8 166
54.0339 47567 3
55.0179 743148.6 55
56.0495 1145914.1 85
61.0072 234518.9 17
62.0151 1423778.4 106
63.0229 13362769 999
65.0386 6335066.5 473
66.0464 201609.6 15
67.0417 222990.9 16
67.0541 56159.1 4
67.9892 43919.2 3
74.06 122779.5 9
75.0229 224685.5 16
76.0308 63941 4
77.0385 3915835.2 292
78.0339 125612.4 9
78.0464 526678.7 39
79.0542 1169767 87
80.0494 162067.8 12
81.0335 420460.3 31
89.0386 8213146.5 614
90.034 56893 4
90.0464 307422.8 22
91.0543 3719623.8 278
93.0574 34069.4 2
95.0492 6486782 484
96.0444 58219.4 4
102.0464 160178.5 11
103.0542 195792.8 14
104.0495 139967.1 10
105.0448 3602182.8 269
107.0491 1857417.4 138
114.0465 26349.3 1
115.0543 3061789.2 228
116.0621 39319 2
117.0572 126602.3 9
126.0464 28147.6 2
135.0552 95644.4 7
144.0572 39928.5 2
//
