ACCESSION: MSBNK-Eawag-EA267006
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-007k-2900000000-71b89314ca7f28b10f6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
74.06 C3H8NO+ 1 74.06 -0.14
77.0386 C6H5+ 1 77.0386 0.56
79.0541 C6H7+ 1 79.0542 -1.35
89.0385 C7H5+ 1 89.0386 -1.08
91.0542 C7H7+ 1 91.0542 0.15
93.0698 C7H9+ 1 93.0699 -0.82
103.0542 C8H7+ 1 103.0542 0.03
105.0699 C8H9+ 1 105.0699 -0.16
106.0651 C7H8N+ 1 106.0651 -0.15
107.0491 C7H7O+ 1 107.0491 -0.29
115.0543 C9H7+ 1 115.0542 0.46
116.0494 C8H6N+ 1 116.0495 -1.08
117.0336 C8H5O+ 1 117.0335 0.59
117.0577 C8H7N+ 1 117.0573 3.58
117.0698 C9H9+ 1 117.0699 -0.57
119.049 C8H7O+ 1 119.0491 -1.02
121.0647 C8H9O+ 1 121.0648 -0.84
122.0599 C7H8NO+ 1 122.06 -1.31
131.0495 C9H7O+ 1 131.0491 2.74
133.0648 C9H9O+ 1 133.0648 -0.24
134.0599 C8H8NO+ 1 134.06 -0.9
136.0759 C8H10NO+ 1 136.0757 1.54
144.0806 C10H10N+ 1 144.0808 -1.36
145.0647 C10H9O+ 1 145.0648 -0.35
147.0439 C9H7O2+ 1 147.0441 -1.33
152.0704 C8H10NO2+ 1 152.0706 -1.41
155.0602 C10H7N2+ 1 155.0604 -1.32
162.0662 C8H8N3O+ 1 162.0662 -0.05
162.0911 C10H12NO+ 1 162.0913 -1.67
164.0707 C9H10NO2+ 1 164.0706 0.64
173.06 C11H9O2+ 1 173.0597 1.81
178.0857 C10H12NO2+ 1 178.0863 -3.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0494 57928.9 141
74.06 168103.4 410
77.0386 10956.5 26
79.0541 15675.6 38
89.0385 34124.4 83
91.0542 72734.6 177
93.0698 44493.7 108
103.0542 10877.5 26
105.0699 50229.8 122
106.0651 53210.2 129
107.0491 85096.4 207
115.0543 23592 57
116.0494 13657.9 33
117.0336 14770.2 36
117.0577 5292.8 12
117.0698 63596.5 155
119.049 43998.1 107
121.0647 59858.5 146
122.0599 9325.4 22
131.0495 4638.7 11
133.0648 270889.9 661
134.0599 56690.4 138
136.0759 5323.3 12
144.0806 3943.5 9
145.0647 409330.8 999
147.0439 18186.7 44
152.0704 5382.1 13
155.0602 5073.2 12
162.0662 46323.3 113
162.0911 5190.7 12
164.0707 9543.2 23
173.06 5291.2 12
178.0857 10078 24
//
