ACCESSION: MSBNK-Eawag-EA267010
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-05dm-2920000000-e92a0ceddaa77eeaab1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.44
74.0601 C3H8NO+ 1 74.06 1.21
91.0542 C7H7+ 1 91.0542 -0.4
93.07 C7H9+ 1 93.0699 1.54
105.0699 C8H9+ 1 105.0699 0.32
107.0492 C7H7O+ 1 107.0491 0.18
117.0697 C9H9+ 1 117.0699 -1.42
119.0492 C8H7O+ 1 119.0491 0.49
121.0649 C8H9O+ 1 121.0648 0.48
122.0601 C7H8NO+ 1 122.06 0.9
133.0648 C9H9O+ 1 133.0648 0.37
134.0599 C8H8NO+ 1 134.06 -0.9
145.0649 C10H9O+ 1 145.0648 0.75
147.0442 C9H7O2+ 1 147.0441 0.64
147.0809 C10H11O+ 1 147.0804 3.25
152.0707 C8H10NO2+ 1 152.0706 0.56
161.0597 C10H9O2+ 1 161.0597 0.15
162.0664 C8H8N3O+ 1 162.0662 1.24
162.0914 C10H12NO+ 1 162.0913 0.61
163.0753 C10H11O2+ 1 163.0754 -0.4
164.0707 C9H10NO2+ 1 164.0706 0.82
173.0598 C11H9O2+ 1 173.0597 0.31
178.0864 C10H12NO2+ 1 178.0863 0.65
180.1022 C10H14NO2+ 1 180.1019 1.69
182.0814 C9H12NO3+ 1 182.0812 1.16
190.0864 C11H12NO2+ 1 190.0863 0.66
208.0969 C11H14NO3+ 1 208.0968 0.43
225.1234 C11H17N2O3+ 1 225.1234 0.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0495 57517 179
74.0601 302607.9 946
91.0542 6578.4 20
93.07 5650.2 17
105.0699 5865.9 18
107.0492 11400.9 35
117.0697 4060 12
119.0492 11565.9 36
121.0649 26203.5 81
122.0601 5672 17
133.0648 86969.9 272
134.0599 2333.6 7
145.0649 319328.4 999
147.0442 22202.3 69
147.0809 2215 6
152.0707 15224.6 47
161.0597 6961.5 21
162.0664 5506.1 17
162.0914 59650.1 186
163.0753 9331 29
164.0707 60845.5 190
173.0598 56315.7 176
178.0864 223643.4 699
180.1022 7080.5 22
182.0814 5864.8 18
190.0864 313071.4 979
208.0969 149529.8 467
225.1234 172772.9 540
//
