ACCESSION: MSBNK-Eawag-EA267004
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-00bd-2920000000-fcc8dd386811a5660f08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
74.0601 C3H8NO+ 1 74.06 0.54
91.0541 C7H7+ 1 91.0542 -1.5
93.0697 C7H9+ 1 93.0699 -1.68
105.0696 C8H9+ 1 105.0699 -2.82
107.049 C7H7O+ 1 107.0491 -1.32
117.0698 C9H9+ 1 117.0699 -0.74
119.049 C8H7O+ 1 119.0491 -1.1
121.0649 C8H9O+ 1 121.0648 0.57
133.0648 C9H9O+ 1 133.0648 0.37
145.0648 C10H9O+ 1 145.0648 -0.08
147.0441 C9H7O2+ 1 147.0441 0.3
152.0705 C8H10NO2+ 1 152.0706 -0.69
161.06 C10H9O2+ 1 161.0597 2.01
162.0659 C8H8N3O+ 1 162.0662 -1.66
162.0913 C10H12NO+ 1 162.0913 -0.37
163.0754 C10H11O2+ 1 163.0754 0.27
164.0705 C9H10NO2+ 1 164.0706 -0.34
173.0597 C11H9O2+ 1 173.0597 0.02
178.0862 C10H12NO2+ 1 178.0863 -0.31
180.102 C10H14NO2+ 1 180.1019 0.8
182.0812 C9H12NO3+ 1 182.0812 0
190.0862 C11H12NO2+ 1 190.0863 -0.29
208.0966 C11H14NO3+ 1 208.0968 -0.91
225.1231 C11H17N2O3+ 1 225.1234 -1.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0495 71151 168
74.0601 402007.2 950
91.0541 8508.2 20
93.0697 4524.9 10
105.0696 7444.3 17
107.049 19572 46
117.0698 6678.5 15
119.049 15329.1 36
121.0649 32515.8 76
133.0648 113693.5 268
145.0648 422716.7 999
147.0441 31368.2 74
152.0705 26473.9 62
161.06 7427.3 17
162.0659 8930.9 21
162.0913 72913.4 172
163.0754 10261.6 24
164.0705 81982.8 193
173.0597 89862.7 212
178.0862 293969 694
180.102 9948.7 23
182.0812 6810.1 16
190.0862 413090.8 976
208.0966 199390 471
225.1231 226094 534
//
