ACCESSION: MSBNK-Eawag-EA267013
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0a5a-3900000000-cd631cd20d2830c24316
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
74.06 C3H8NO+ 1 74.06 0
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 -0.08
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.14
103.0542 C8H7+ 1 103.0542 0.13
105.0332 C7H5O+ 1 105.0335 -3.06
105.0699 C8H9+ 1 105.0699 0.03
106.0651 C7H8N+ 1 106.0651 -0.43
107.0491 C7H7O+ 1 107.0491 -0.11
115.0542 C9H7+ 1 115.0542 -0.14
116.0495 C8H6N+ 1 116.0495 -0.05
117.0335 C8H5O+ 1 117.0335 -0.01
117.0575 C8H7N+ 1 117.0573 1.36
117.0699 C9H9+ 1 117.0699 -0.14
119.0491 C8H7O+ 1 119.0491 -0.01
121.0648 C8H9O+ 1 121.0648 -0.34
122.0601 C7H8NO+ 1 122.06 0.16
131.049 C9H7O+ 1 131.0491 -0.77
133.0648 C9H9O+ 1 133.0648 -0.16
134.06 C8H8NO+ 1 134.06 -0.23
144.057 C10H8O+ 1 144.057 0.3
144.0809 C10H10N+ 1 144.0808 0.65
145.0648 C10H9O+ 1 145.0648 -0.22
147.044 C9H7O2+ 1 147.0441 -0.45
155.0603 C10H7N2+ 1 155.0604 -0.48
162.0661 C8H8N3O+ 1 162.0662 -0.48
162.0916 C10H12NO+ 1 162.0913 1.85
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
56.0495 31648.8 220
74.06 61400.2 428
77.0386 11179.2 78
79.0542 27840.8 194
89.0386 63224.1 441
91.0542 80002.2 558
93.0699 18852 131
103.0542 8975.8 62
105.0332 2394.5 16
105.0699 47645.5 332
106.0651 39649.3 276
107.0491 92413.7 645
115.0542 40791.2 284
116.0495 19203.1 134
117.0335 20387.9 142
117.0575 4641.3 32
117.0699 42287.5 295
119.0491 19874.7 138
121.0648 19156.9 133
122.0601 4009.5 27
131.049 4625 32
133.0648 107170.5 748
134.06 20765.2 144
144.057 2240.3 15
144.0809 1503.4 10
145.0648 143081 999
147.044 3681.4 25
155.0603 9089.8 63
162.0661 8651.5 60
162.0916 1621 11
//
