ACCESSION: MSBNK-Eawag-EA267011
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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-2900000000-95250338f28f91b480f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
74.0601 C3H8NO+ 1 74.06 0.54
79.0541 C6H7+ 1 79.0542 -2.11
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 0.04
105.0699 C8H9+ 1 105.0699 0.03
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.27
116.0492 C8H6N+ 1 116.0495 -2.55
117.07 C9H9+ 1 117.0699 0.97
119.0491 C8H7O+ 1 119.0491 0.07
121.0648 C8H9O+ 1 121.0648 -0.09
122.06 C7H8NO+ 1 122.06 -0.17
131.0487 C9H7O+ 1 131.0491 -3.6
133.0648 C9H9O+ 1 133.0648 0.22
134.06 C8H8NO+ 1 134.06 0.07
136.0757 C8H10NO+ 1 136.0757 -0.22
144.0807 C10H10N+ 1 144.0808 -0.6
145.0649 C10H9O+ 1 145.0648 0.4
147.0441 C9H7O2+ 1 147.0441 0.16
147.0803 C10H11O+ 1 147.0804 -1.03
152.0707 C8H10NO2+ 1 152.0706 0.3
161.0596 C10H9O2+ 1 161.0597 -0.66
162.0661 C8H8N3O+ 1 162.0662 -0.3
162.0913 C10H12NO+ 1 162.0913 0
163.0755 C10H11O2+ 1 163.0754 0.94
164.0705 C9H10NO2+ 1 164.0706 -0.52
173.0597 C11H9O2+ 1 173.0597 0.2
178.0863 C10H12NO2+ 1 178.0863 0.14
190.0863 C11H12NO2+ 1 190.0863 0.13
208.0968 C11H14NO3+ 1 208.0968 0.1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0495 53795 135
74.0601 198033.4 499
79.0541 3842.8 9
91.0542 28949.6 72
93.0699 20458.2 51
105.0699 16929.4 42
106.0652 13879.9 34
107.0492 36516.4 92
116.0492 2492.7 6
117.07 15318.8 38
119.0491 32660.7 82
121.0648 65886.1 166
122.06 10536.2 26
131.0487 4088.7 10
133.0648 193082.2 486
134.06 21980.1 55
136.0757 3411.5 8
144.0807 2556.1 6
145.0649 396376.2 999
147.0441 29549.8 74
147.0803 4488.1 11
152.0707 12134.7 30
161.0596 6478.2 16
162.0661 33784.3 85
162.0913 27571.5 69
163.0755 8503.3 21
164.0705 43361 109
173.0597 26338.4 66
178.0863 82030.5 206
190.0863 55504 139
208.0968 16433.8 41
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