ACCESSION: MSBNK-Eawag-EA267005
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$EXACT_MASS: 224.1161
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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$FOCUSED_ION: BASE_PEAK 225.124
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-006t-2900000000-ea06a2f8220f52f75d27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
74.0601 C3H8NO+ 1 74.06 0.94
77.0383 C6H5+ 1 77.0386 -2.94
79.054 C6H7+ 1 79.0542 -2.74
91.0542 C7H7+ 1 91.0542 0.15
93.07 C7H9+ 1 93.0699 1.11
105.0699 C8H9+ 1 105.0699 0.22
106.0653 C7H8N+ 1 106.0651 1.17
107.0492 C7H7O+ 1 107.0491 0.46
117.0701 C9H9+ 1 117.0699 1.82
119.0492 C8H7O+ 1 119.0491 0.58
121.0648 C8H9O+ 1 121.0648 0.4
122.06 C7H8NO+ 1 122.06 0
131.0494 C9H7O+ 1 131.0491 2.13
133.0649 C9H9O+ 1 133.0648 0.44
134.06 C8H8NO+ 1 134.06 -0.23
145.0649 C10H9O+ 1 145.0648 0.47
147.0441 C9H7O2+ 1 147.0441 0.23
152.0705 C8H10NO2+ 1 152.0706 -0.82
161.0597 C10H9O2+ 1 161.0597 -0.04
162.0662 C8H8N3O+ 1 162.0662 0.13
162.0913 C10H12NO+ 1 162.0913 -0.19
163.0754 C10H11O2+ 1 163.0754 0.58
164.0706 C9H10NO2+ 1 164.0706 0.21
173.0596 C11H9O2+ 1 173.0597 -0.67
178.0863 C10H12NO2+ 1 178.0863 0.2
190.0862 C11H12NO2+ 1 190.0863 -0.45
208.0968 C11H14NO3+ 1 208.0968 0.05
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 75467.7 139
74.0601 273831 505
77.0383 3445.6 6
79.054 4164.9 7
91.0542 29553.3 54
93.07 23929.6 44
105.0699 25230 46
106.0653 18853.4 34
107.0492 38501.8 71
117.0701 21725.9 40
119.0492 44857.3 82
121.0648 79759.5 147
122.06 12047 22
131.0494 5087.9 9
133.0649 246647.4 455
134.06 31068 57
145.0649 540849.8 999
147.0441 42622.8 78
152.0705 19941.3 36
161.0597 8716.7 16
162.0662 42409.2 78
162.0913 31352.2 57
163.0754 13545.3 25
164.0706 63314.4 116
173.0596 37635.8 69
178.0863 114494.1 211
190.0862 78639.4 145
208.0968 16124.2 29
//
