ACCESSION: MSBNK-Eawag-EA016906
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: splash10-007k-3900000000-7ce05e231c161678a1d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.99
58.0651 C3H8N+ 1 58.0651 -1.13
72.0807 C4H10N+ 1 72.0808 -0.77
74.06 C3H8NO+ 1 74.06 -0.27
77.0388 C6H5+ 1 77.0386 3.29
79.0542 C6H7+ 1 79.0542 0.3
84.0808 C5H10N+ 1 84.0808 -0.07
89.0385 C7H5+ 1 89.0386 -0.64
91.0541 C7H7+ 1 91.0542 -0.95
93.0697 C7H9+ 1 93.0699 -1.68
98.0964 C6H12N+ 1 98.0964 -0.47
100.1119 C6H14N+ 1 100.1121 -1.36
105.0699 C8H9+ 1 105.0699 0.22
106.065 C7H8N+ 1 106.0651 -1
107.0491 C7H7O+ 1 107.0491 0.08
116.0497 C8H6N+ 1 116.0495 2.02
116.1068 C6H14NO+ 1 116.107 -1.38
117.0334 C8H5O+ 1 117.0335 -1.04
117.0699 C9H9+ 1 117.0699 0.46
119.0492 C8H7O+ 1 119.0491 0.41
121.0648 C8H9O+ 1 121.0648 -0.09
122.06 C7H8NO+ 1 122.06 -0.41
131.0491 C9H7O+ 1 131.0491 -0.31
133.0648 C9H9O+ 1 133.0648 -0.31
134.0601 C8H8NO+ 1 134.06 0.22
136.0763 C8H10NO+ 1 136.0757 4.33
145.0647 C10H9O+ 1 145.0648 -0.42
147.0439 C9H7O2+ 1 147.0441 -1.06
152.0698 C6H8N4O+ 1 152.0693 3.47
155.0611 C10H7N2+ 1 155.0604 4.81
162.0661 C8H8N3O+ 1 162.0662 -0.42
162.0913 C10H12NO+ 1 162.0913 -0.5
163.0759 C10H11O2+ 1 163.0754 3.09
164.0709 C9H10NO2+ 1 164.0706 1.68
173.0589 C11H9O2+ 1 173.0597 -4.6
178.0859 C10H12NO2+ 1 178.0863 -2.22
190.087 C11H12NO2+ 1 190.0863 4.13
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
56.0494 79858.8 178
58.0651 12544.1 28
72.0807 51593.7 115
74.06 141104.3 316
77.0388 7043.4 15
79.0542 13074.7 29
84.0808 5043.1 11
89.0385 14191.2 31
91.0541 51987.3 116
93.0697 41832.8 93
98.0964 28213.9 63
100.1119 7976.4 17
105.0699 23368.6 52
106.065 30130.9 67
107.0491 59563.4 133
116.0497 10580 23
116.1068 34037.7 76
117.0334 10613.7 23
117.0699 38493.7 86
119.0492 50358.7 112
121.0648 61993.9 138
122.06 13943.5 31
131.0491 5297.4 11
133.0648 204738.6 458
134.0601 54219.5 121
136.0763 6167.9 13
145.0647 445962.7 999
147.0439 27043.5 60
152.0698 4226.3 9
155.0611 4116.5 9
162.0661 43386.2 97
162.0913 10018.3 22
163.0759 8029 17
164.0709 24014.5 53
173.0589 7856.3 17
178.0859 19049.6 42
190.087 12705.7 28
//
