ACCESSION: MSBNK-Eawag-EQ267004
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-007k-4900000000-9dfb81950b3e6c26e15c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.12
55.0179 C3H3O+ 1 55.0178 1.07
56.0495 C3H6N+ 1 56.0495 0.26
57.0335 C3H5O+ 1 57.0335 -0.2
58.0651 C3H8N+ 1 58.0651 0.07
74.06 C3H8NO+ 1 74.06 -0.41
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.46
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.57
94.0652 C6H8N+ 1 94.0651 0.79
95.0492 C6H7O+ 1 95.0491 0.3
103.0542 C8H7+ 1 103.0542 -0.16
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.22
106.0652 C7H8N+ 1 106.0651 0.61
107.0491 C7H7O+ 1 107.0491 -0.01
108.081 C7H10N+ 1 108.0808 2.45
115.0543 C9H7+ 1 115.0542 0.46
116.0494 C8H6N+ 1 116.0495 -0.22
117.0336 C8H5O+ 1 117.0335 0.93
117.0574 C8H7N+ 1 117.0573 0.51
117.0699 C9H9+ 1 117.0699 0.2
119.0492 C8H7O+ 1 119.0491 0.49
119.0855 C9H11+ 1 119.0855 -0.22
121.0648 C8H9O+ 1 121.0648 0.4
122.06 C7H8NO+ 1 122.06 -0.08
131.0491 C9H7O+ 1 131.0491 -0.39
132.057 C9H8O+ 1 132.057 0.56
133.0648 C9H9O+ 1 133.0648 0.37
134.06 C8H8NO+ 1 134.06 -0.15
135.044 C8H7O2+ 1 135.0441 -0.41
135.0804 C9H11O+ 1 135.0804 -0.16
136.0758 C8H10NO+ 1 136.0757 0.66
137.0597 C8H9O2+ 1 137.0597 -0.04
144.0567 C10H8O+ 1 144.057 -1.99
144.0809 C10H10N+ 1 144.0808 1.14
145.0648 C10H9O+ 1 145.0648 0.27
147.044 C9H7O2+ 1 147.0441 -0.18
147.0805 C10H11O+ 1 147.0804 0.53
152.0707 C8H10NO2+ 1 152.0706 0.43
155.0604 C10H7N2+ 1 155.0604 0.36
161.0598 C10H9O2+ 1 161.0597 0.52
162.0662 C8H8N3O+ 1 162.0662 0.13
162.0914 C10H12NO+ 1 162.0913 0.37
163.0754 C10H11O2+ 1 163.0754 0.09
164.0706 C9H10NO2+ 1 164.0706 0.03
172.0756 C11H10NO+ 1 172.0757 -0.41
173.0598 C11H9O2+ 1 173.0597 0.6
178.0863 C10H12NO2+ 1 178.0863 0.31
180.102 C10H14NO2+ 1 180.1019 0.53
182.0813 C9H12NO3+ 1 182.0812 0.77
190.0863 C11H12NO2+ 1 190.0863 0.24
208.0968 C11H14NO3+ 1 208.0968 0.15
225.1231 C11H17N2O3+ 1 225.1234 -1.42
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
53.0386 55274.4 1
55.0179 140136.2 2
56.0495 21366714 434
57.0335 157596.4 3
58.0651 60495.8 1
74.06 34618256 703
77.0384 177135.2 3
79.0542 643732.1 13
89.0386 732773.2 14
91.0542 3114304.8 63
93.0699 2724319.2 55
94.0652 130700.1 2
95.0492 201725.6 4
103.0542 370537.8 7
105.0336 197872.2 4
105.0447 124708 2
105.0699 2071139.4 42
106.0652 1577689.8 32
107.0491 4045172.2 82
108.081 50410.5 1
115.0543 1321040.5 26
116.0494 215516 4
117.0336 312151.6 6
117.0574 322108.2 6
117.0699 3950681.5 80
119.0492 4168818.8 84
119.0855 251697.6 5
121.0648 6527939 132
122.06 1316036.6 26
131.0491 495292.2 10
132.057 64427.9 1
133.0648 26622082 541
134.06 3173646 64
135.044 276826.7 5
135.0804 52487.1 1
136.0758 322555.1 6
137.0597 382990.6 7
144.0567 157339.7 3
144.0809 404417.8 8
145.0648 49140120 999
147.044 3328035.5 67
147.0805 366860.6 7
152.0707 1075249.1 21
155.0604 380981.9 7
161.0598 533700.4 10
162.0662 2418565.8 49
162.0914 1972683.4 40
163.0754 854324.8 17
164.0706 2430601.5 49
172.0756 59438.9 1
173.0598 2116796.2 43
178.0863 3824393 77
180.102 150980.5 3
182.0813 480983.2 9
190.0863 2260453.5 45
208.0968 781632.9 15
225.1231 155490.3 3
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