ACCESSION: MSBNK-Eawag-EA267012
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-059t-2900000000-aa3de87c9db5113efbb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
74.0601 C3H8NO+ 1 74.06 0.67
77.0385 C6H5+ 1 77.0386 -0.47
79.0543 C6H7+ 1 79.0542 0.67
89.0386 C7H5+ 1 89.0386 0.6
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.57
103.0541 C8H7+ 1 103.0542 -1.13
105.0338 C7H5O+ 1 105.0335 3.13
105.0699 C8H9+ 1 105.0699 0.22
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.36
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.38
117.0335 C8H5O+ 1 117.0335 0.25
117.0572 C8H7N+ 1 117.0573 -0.69
117.07 C9H9+ 1 117.0699 0.97
119.0492 C8H7O+ 1 119.0491 0.41
121.0649 C8H9O+ 1 121.0648 0.48
122.0601 C7H8NO+ 1 122.06 0.73
131.049 C9H7O+ 1 131.0491 -0.7
133.0649 C9H9O+ 1 133.0648 0.59
134.06 C8H8NO+ 1 134.06 0.07
144.0809 C10H10N+ 1 144.0808 0.65
145.0649 C10H9O+ 1 145.0648 0.4
147.0441 C9H7O2+ 1 147.0441 0.3
152.0708 C8H10NO2+ 1 152.0706 1.48
155.0602 C10H7N2+ 1 155.0604 -1.26
162.0663 C8H8N3O+ 1 162.0662 0.44
162.0913 C10H12NO+ 1 162.0913 -0.43
163.0755 C10H11O2+ 1 163.0754 0.94
164.0707 C9H10NO2+ 1 164.0706 0.46
173.0603 C11H9O2+ 1 173.0597 3.26
178.0865 C10H12NO2+ 1 178.0863 1.09
190.0871 C11H12NO2+ 1 190.0863 4.55
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0495 47755.6 159
74.0601 114855.3 382
77.0385 5117.1 17
79.0543 12218.8 40
89.0386 23835.6 79
91.0542 46566.1 155
93.0699 30366.6 101
103.0541 5008 16
105.0338 2213 7
105.0699 43175.1 143
106.0652 40165.3 133
107.0492 60817.2 202
115.0542 16449.7 54
116.0495 11901.7 39
117.0335 11283.7 37
117.0572 5235.3 17
117.07 38572.5 128
119.0492 34222 113
121.0649 44013.7 146
122.0601 9304.9 30
131.049 3431 11
133.0649 197376.8 657
134.06 46297.6 154
144.0809 2144.1 7
145.0649 299952.8 999
147.0441 15218.7 50
152.0708 3825.4 12
155.0602 3754.1 12
162.0663 30500.4 101
162.0913 3968.7 13
163.0755 3517.3 11
164.0707 8826.1 29
173.0603 3453.9 11
178.0865 10545 35
190.0871 4068.7 13
//
