ACCESSION: MSBNK-Eawag-EQ267007
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0ap3-9500000000-c8bbed8d242abf81cc81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 0.07
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.89
56.0495 C3H6N+ 1 56.0495 0.26
57.0335 C3H5O+ 1 57.0335 0.5
58.0651 C3H8N+ 1 58.0651 -0.1
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 0.06
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.58
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.4
74.06 C3H8NO+ 1 74.06 -0.27
77.0385 C6H5+ 1 77.0386 -0.6
78.0339 C5H4N+ 1 78.0338 0.31
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 -0.51
89.0386 C7H5+ 1 89.0386 0.04
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.37
92.0495 C6H6N+ 1 92.0495 0.81
92.0621 C7H8+ 1 92.0621 0.2
93.0572 C6H7N+ 1 93.0573 -0.76
93.07 C7H9+ 1 93.0699 1.22
94.0414 C6H6O+ 1 94.0413 1.32
94.0652 C6H8N+ 1 94.0651 0.36
95.0492 C6H7O+ 1 95.0491 0.2
96.0445 C5H6NO+ 1 96.0444 1.14
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.43
104.0621 C8H8+ 1 104.0621 0.46
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.23
107.0492 C7H7O+ 1 107.0491 0.18
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.12
116.0621 C9H8+ 1 116.0621 0.07
117.0334 C8H5O+ 1 117.0335 -0.61
117.0573 C8H7N+ 1 117.0573 0.08
117.0699 C9H9+ 1 117.0699 0.11
118.0414 C8H6O+ 1 118.0413 0.79
119.0491 C8H7O+ 1 119.0491 -0.01
121.0649 C8H9O+ 1 121.0648 0.82
126.0465 C10H6+ 1 126.0464 0.54
127.0542 C10H7+ 1 127.0542 -0.29
128.0621 C10H8+ 1 128.0621 0.3
131.0492 C9H7O+ 1 131.0491 0.22
133.0649 C9H9O+ 1 133.0648 1.04
134.06 C8H8NO+ 1 134.06 -0.08
135.0552 C7H7N2O+ 1 135.0553 -0.66
137.0594 C8H9O2+ 1 137.0597 -1.87
144.057 C10H8O+ 1 144.057 0.44
145.0648 C10H9O+ 1 145.0648 0.27
155.0604 C10H7N2+ 1 155.0604 -0.09
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0151 268515.1 14
51.0229 593831.7 31
53.0386 1796760.8 95
55.0179 444598 23
56.0495 8177204 435
57.0335 228237 12
58.0651 134448.6 7
62.0151 152473.8 8
63.0229 2534577.2 134
65.0386 4046888.5 215
66.0464 158903.8 8
67.0416 164333.8 8
67.0542 204487.8 10
74.06 2379710.5 126
77.0385 3030808.2 161
78.0339 128652.6 6
78.0464 414263.4 22
79.0542 7048605 375
80.0494 214594.8 11
81.0335 296001.3 15
89.0386 18775720 999
90.0338 49540.5 2
90.0464 373936.5 19
91.0543 17019488 905
92.0495 36043.5 1
92.0621 119723.7 6
93.0572 109465.2 5
93.07 481535.9 25
94.0414 131763.8 7
94.0652 325651.8 17
95.0492 7523799.5 400
96.0445 293685.7 15
102.0464 195160 10
103.0542 1454111.4 77
104.0495 121706.8 6
104.0621 160729.8 8
105.0448 3822658 203
105.0699 1347013.9 71
106.0652 1282478.1 68
107.0492 17873862 951
115.0543 11601076 617
116.0495 1043543.3 55
116.0621 863475.1 45
117.0334 322656.2 17
117.0573 787194.2 41
117.0699 1183792 62
118.0414 39287.1 2
119.0491 257795.1 13
121.0649 113948 6
126.0465 120852.8 6
127.0542 262911.3 13
128.0621 61657.6 3
131.0492 390862.9 20
133.0649 479148 25
134.06 325674 17
135.0552 239627.5 12
137.0594 29471.2 1
144.057 862060.1 45
145.0648 1459070.1 77
155.0604 432585.5 23
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