ACCESSION: MSBNK-Eawag-EA267007
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0a5a-3900000000-99e9405213782c640067
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.46
74.0601 C3H8NO+ 1 74.06 0.13
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.08
89.0386 C7H5+ 1 89.0386 0.15
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 0.25
103.0542 C8H7+ 1 103.0542 -0.36
105.0699 C8H9+ 1 105.0699 0.13
106.0651 C7H8N+ 1 106.0651 -0.24
107.0491 C7H7O+ 1 107.0491 -0.11
115.0541 C9H7+ 1 115.0542 -0.75
116.0494 C8H6N+ 1 116.0495 -0.22
117.0334 C8H5O+ 1 117.0335 -0.52
117.0575 C8H7N+ 1 117.0573 1.87
117.0698 C9H9+ 1 117.0699 -0.74
119.0491 C8H7O+ 1 119.0491 -0.35
121.0648 C8H9O+ 1 121.0648 -0.34
122.0597 C7H8NO+ 1 122.06 -2.95
131.0489 C9H7O+ 1 131.0491 -1.84
133.0648 C9H9O+ 1 133.0648 -0.16
134.0599 C8H8NO+ 1 134.06 -0.75
144.0564 C10H8O+ 1 144.057 -3.93
145.0648 C10H9O+ 1 145.0648 -0.15
147.0441 C9H7O2+ 1 147.0441 0.03
155.0607 C10H7N2+ 1 155.0604 1.84
162.0661 C8H8N3O+ 1 162.0662 -0.24
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 50201.1 242
74.0601 82865.6 400
77.0385 18884.5 91
79.0542 38728.9 187
89.0386 88780 429
91.0542 113090.2 546
93.0699 27428 132
103.0542 10585.1 51
105.0699 70239.6 339
106.0651 60077.7 290
107.0491 140378.9 678
115.0541 68674.1 331
116.0494 24035.6 116
117.0334 23237.1 112
117.0575 8063.4 38
117.0698 64902.4 313
119.0491 23260.9 112
121.0648 21218.5 102
122.0597 7795.3 37
131.0489 7684.7 37
133.0648 150142.7 725
134.0599 43250 209
144.0564 10573.4 51
145.0648 206702.6 999
147.0441 6728.2 32
155.0607 11929 57
162.0661 11115.4 53
//
