ACCESSION: MSBNK-Eawag-EQ267003
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00dj-4910000000-66306bc71c2080d6549d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
57.0335 C3H5O+ 1 57.0335 0.5
74.06 C3H8NO+ 1 74.06 -0.54
77.0383 C6H5+ 1 77.0386 -3.72
91.0542 C7H7+ 1 91.0542 -0.29
93.0699 C7H9+ 1 93.0699 0.25
105.0699 C8H9+ 1 105.0699 0.32
106.0652 C7H8N+ 1 106.0651 0.8
107.0491 C7H7O+ 1 107.0491 -0.67
115.0542 C9H7+ 1 115.0542 -0.06
117.0699 C9H9+ 1 117.0699 -0.14
119.0492 C8H7O+ 1 119.0491 0.33
119.0855 C9H11+ 1 119.0855 0.11
121.0648 C8H9O+ 1 121.0648 -0.01
122.06 C7H8NO+ 1 122.06 -0.66
131.0491 C9H7O+ 1 131.0491 0.07
133.0648 C9H9O+ 1 133.0648 0.14
134.06 C8H8NO+ 1 134.06 -0.08
136.0756 C8H10NO+ 1 136.0757 -0.66
137.0597 C8H9O2+ 1 137.0597 0.03
144.0808 C10H10N+ 1 144.0808 -0.04
145.0648 C10H9O+ 1 145.0648 0.06
147.044 C9H7O2+ 1 147.0441 -0.18
147.0804 C10H11O+ 1 147.0804 -0.62
152.0706 C8H10NO2+ 1 152.0706 0.23
161.0597 C10H9O2+ 1 161.0597 -0.16
162.0661 C8H8N3O+ 1 162.0662 -0.42
162.0914 C10H12NO+ 1 162.0913 0.12
163.0753 C10H11O2+ 1 163.0754 -0.04
164.0706 C9H10NO2+ 1 164.0706 -0.15
173.0598 C11H9O2+ 1 173.0597 0.43
178.0863 C10H12NO2+ 1 178.0863 0.14
180.1019 C10H14NO2+ 1 180.1019 -0.25
182.0812 C9H12NO3+ 1 182.0812 0.28
190.0863 C11H12NO2+ 1 190.0863 -0.03
208.0969 C11H14NO3+ 1 208.0968 0.39
225.1234 C11H17N2O3+ 1 225.1234 0.23
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0495 18347170 326
57.0335 72024.5 1
74.06 56222264 999
77.0383 71184.4 1
91.0542 495470.8 8
93.0699 665407.4 11
105.0699 314640.2 5
106.0652 168821.3 2
107.0491 1715960.6 30
115.0542 79985.7 1
117.0699 900233.2 15
119.0492 1837725.2 32
119.0855 132818.2 2
121.0648 3687161 65
122.06 581701.1 10
131.0491 244228.2 4
133.0648 15003003 266
134.06 374907.2 6
136.0756 277733.8 4
137.0597 76194.3 1
144.0808 172467.4 3
145.0648 48905880 868
147.044 3085508.2 54
147.0804 259537.8 4
152.0706 1349415.6 23
161.0597 1003148.1 17
162.0661 727784.7 12
162.0914 6148069.5 109
163.0753 1224762.6 21
164.0706 6339371.5 112
173.0598 7001452 124
178.0863 19009494 337
180.1019 4480221.5 79
182.0812 1899617.1 33
190.0863 21572674 383
208.0969 12011447 213
225.1234 6096993 108
//
