ACCESSION: MSBNK-Eawag-EQ267006
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-7900000000-94ed6f158e55ccdfae22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0228 C4H3+ 1 51.0229 -2.28
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.44
57.0335 C3H5O+ 1 57.0335 0.5
58.0651 C3H8N+ 1 58.0651 -0.61
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 1.04
67.0543 C5H7+ 1 67.0542 0.8
74.06 C3H8NO+ 1 74.06 -0.14
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 -0.07
81.0336 C5H5O+ 1 81.0335 1.1
89.0386 C7H5+ 1 89.0386 0.15
90.0463 C7H6+ 1 90.0464 -1.13
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.16
92.0619 C7H8+ 1 92.0621 -1.1
93.0699 C7H9+ 1 93.0699 0.68
94.0652 C6H8N+ 1 94.0651 0.68
95.0492 C6H7O+ 1 95.0491 0.3
96.0444 C5H6NO+ 1 96.0444 0.62
102.0466 C8H6+ 1 102.0464 1.55
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 0.14
104.062 C8H8+ 1 104.0621 -0.21
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.18
108.081 C7H10N+ 1 108.0808 1.7
109.0648 C7H9O+ 1 109.0648 -0.38
115.0543 C9H7+ 1 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 0.38
116.0621 C9H8+ 1 116.0621 0.07
117.0335 C8H5O+ 1 117.0335 0.42
117.0573 C8H7N+ 1 117.0573 0.17
117.0699 C9H9+ 1 117.0699 0.2
118.0412 C8H6O+ 1 118.0413 -1.15
119.0492 C8H7O+ 1 119.0491 0.58
120.057 C8H8O+ 1 120.057 0.28
121.0648 C8H9O+ 1 121.0648 0.07
122.06 C7H8NO+ 1 122.06 -0.08
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.06
131.0492 C9H7O+ 1 131.0491 0.52
132.057 C9H8O+ 1 132.057 0.48
133.0648 C9H9O+ 1 133.0648 0.37
134.06 C8H8NO+ 1 134.06 -0.08
135.0441 C8H7O2+ 1 135.0441 0.03
135.0552 C7H7N2O+ 1 135.0553 -0.36
136.0755 C8H10NO+ 1 136.0757 -1.1
137.0598 C8H9O2+ 1 137.0597 0.69
143.0731 C10H9N+ 1 143.073 1.04
144.057 C10H8O+ 1 144.057 -0.04
144.0808 C10H10N+ 1 144.0808 -0.11
145.0649 C10H9O+ 1 145.0648 0.47
147.044 C9H7O2+ 1 147.0441 -0.58
152.0704 C8H10NO2+ 1 152.0706 -1.28
155.0604 C10H7N2+ 1 155.0604 -0.03
162.0661 C8H8N3O+ 1 162.0662 -0.48
162.0918 C10H12NO+ 1 162.0913 2.84
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.0151 57927 3
51.0228 128905.8 8
53.0386 586191.2 36
55.0179 322692.1 20
56.0495 15784318 995
57.0335 347445.2 21
58.0651 192224.1 12
63.0229 255473.3 16
65.0386 809197 51
67.0417 29947 1
67.0543 35281.6 2
74.06 9977957 629
77.0386 1134442.2 71
79.0542 6698673.5 422
80.0495 221508.1 13
81.0336 114285.6 7
89.0386 10440219 658
90.0463 31282.7 1
91.0543 14771873 931
92.0495 63331.7 3
92.0619 29665.2 1
93.0699 2353283.2 148
94.0652 581124.9 36
95.0492 2511943.5 158
96.0444 135916.9 8
102.0466 32197.9 2
103.0543 1992187 125
104.0495 38244.3 2
104.062 220045.9 13
105.0336 365959.4 23
105.0448 1292919.2 81
105.0699 6595503.5 416
106.0652 4163799 262
107.0492 15835337 999
108.081 41655.3 2
109.0648 44193.8 2
115.0543 10583597 667
116.0495 1823031.5 115
116.0621 555639.1 35
117.0335 1355339.1 85
117.0573 747983.1 47
117.0699 6422228 405
118.0412 49362.1 3
119.0492 2182415.8 137
120.057 55068.5 3
121.0648 1291459.6 81
122.06 296789.8 18
127.0542 383052.7 24
128.0621 56867.6 3
131.0492 536712.8 33
132.057 50671.3 3
133.0648 8698084 548
134.06 2509450.5 158
135.0441 347918.3 21
135.0552 182783 11
136.0755 58380.8 3
137.0598 163822.3 10
143.0731 42691.7 2
144.057 934544.2 58
144.0808 140362.4 8
145.0649 13875008 875
147.044 360232.8 22
152.0704 71475.3 4
155.0604 983846.2 62
162.0661 387715.4 24
162.0918 39878.5 2
//
