ACCESSION: MSBNK-Eawag-EA016913
RECORD_TITLE: Atenolol; 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 169
CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H22N2O3
CH$EXACT_MASS: 266.1630
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(N)=O
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS
29122-68-7
CH$LINK: HMDB
HMDB01924
CH$LINK: KEGG
D00235
CH$LINK: PUBCHEM
CID:2249
CH$LINK: INCHIKEY
METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2162
CH$LINK: COMPTOX
DTXSID2022628
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 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.171
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
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: splash10-0532-3900000000-31769a32574200bca4e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.17
58.0651 C3H8N+ 1 58.0651 -0.44
72.0807 C4H10N+ 1 72.0808 -1.05
74.06 C3H8NO+ 1 74.06 -0.54
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.46
84.0806 C5H10N+ 1 84.0808 -1.73
89.0385 C7H5+ 1 89.0386 -0.75
91.0542 C7H7+ 1 91.0542 -0.51
93.0698 C7H9+ 1 93.0699 -0.72
98.0964 C6H12N+ 1 98.0964 -0.67
100.112 C6H14N+ 1 100.1121 -0.26
103.0542 C8H7+ 1 103.0542 -0.74
105.0446 C6H5N2+ 1 105.0447 -1.19
105.0698 C8H9+ 1 105.0699 -0.63
106.0651 C7H8N+ 1 106.0651 -0.62
107.0491 C7H7O+ 1 107.0491 -0.76
115.0542 C9H7+ 1 115.0542 -0.67
116.0494 C8H6N+ 1 116.0495 -0.82
116.1069 C6H14NO+ 1 116.107 -0.43
117.0334 C8H5O+ 1 117.0335 -0.69
117.0574 C8H7N+ 1 117.0573 0.93
117.0698 C9H9+ 1 117.0699 -0.66
119.0491 C8H7O+ 1 119.0491 -0.6
121.0647 C8H9O+ 1 121.0648 -0.84
122.0599 C7H8NO+ 1 122.06 -1.23
131.0491 C9H7O+ 1 131.0491 -0.62
133.0647 C9H9O+ 1 133.0648 -0.76
134.0599 C8H8NO+ 1 134.06 -0.9
144.0806 C10H10N+ 1 144.0808 -1.15
145.0647 C10H9O+ 1 145.0648 -0.56
147.0439 C9H7O2+ 1 147.0441 -0.72
155.0603 C10H7N2+ 1 155.0604 -0.35
162.066 C8H8N3O+ 1 162.0662 -0.92
162.0914 C10H12NO+ 1 162.0913 0.06
190.087 C11H12NO2+ 1 190.0863 3.71
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
56.0494 47137.4 228
58.0651 6175.7 29
72.0807 17683.4 85
74.06 58106.7 282
77.0385 12083.7 58
79.0542 22524.1 109
84.0806 3514.7 17
89.0385 43952.7 213
91.0542 72704.1 353
93.0698 25826.7 125
98.0964 6391.3 31
100.112 5724.1 27
103.0542 8005.8 38
105.0446 3262.3 15
105.0698 36049.2 175
106.0651 41412 201
107.0491 86095.1 418
115.0542 40179.4 195
116.0494 13107.8 63
116.1069 2326.4 11
117.0334 11964.7 58
117.0574 4261.6 20
117.0698 46925.6 227
119.0491 25148.2 122
121.0647 21848.8 106
122.0599 7766.9 37
131.0491 6196.1 30
133.0647 106636.2 517
134.0599 35031.7 170
144.0806 3221.2 15
145.0647 205739.8 999
147.0439 10583 51
155.0603 5573.2 27
162.066 13793.1 66
162.0914 2631.2 12
190.087 3674.9 17
//
