ACCESSION: MSBNK-Eawag-EA016911
RECORD_TITLE: Atenolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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: splash10-0002-3900000000-dc6f8a2d1c6ae9efff3d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -0.64
58.0651 C3H8N+ 1 58.0651 -1.13
72.0808 C4H10N+ 1 72.0808 -0.08
74.06 C3H8NO+ 1 74.06 0
84.0807 C5H10N+ 1 84.0808 -1.38
91.0542 C7H7+ 1 91.0542 -0.4
93.0698 C7H9+ 1 93.0699 -0.72
98.0964 C6H12N+ 1 98.0964 -0.36
100.112 C6H14N+ 1 100.1121 -0.26
105.0698 C8H9+ 1 105.0699 -0.63
106.0651 C7H8N+ 1 106.0651 -0.43
107.0491 C7H7O+ 1 107.0491 -0.2
116.1069 C6H14NO+ 1 116.107 -0.61
117.0698 C9H9+ 1 117.0699 -0.4
119.0491 C8H7O+ 1 119.0491 -0.68
121.0647 C8H9O+ 1 121.0648 -0.59
122.06 C7H8NO+ 1 122.06 -0.41
131.0492 C9H7O+ 1 131.0491 0.37
133.0647 C9H9O+ 1 133.0648 -0.46
134.06 C8H8NO+ 1 134.06 -0.15
136.0753 C8H10NO+ 1 136.0757 -2.8
144.0808 C10H10N+ 1 144.0808 0.52
145.0648 C10H9O+ 1 145.0648 -0.22
147.0439 C9H7O2+ 1 147.0441 -1.13
147.0805 C10H11O+ 1 147.0804 0.53
152.0705 C8H10NO2+ 1 152.0706 -0.36
161.0594 C10H9O2+ 1 161.0597 -1.96
162.0662 C8H8N3O+ 1 162.0662 0.2
162.0913 C10H12NO+ 1 162.0913 -0.56
163.0753 C10H11O2+ 1 163.0754 -0.4
164.0705 C9H10NO2+ 1 164.0706 -0.58
173.0596 C11H9O2+ 1 173.0597 -0.67
178.0861 C10H12NO2+ 1 178.0863 -0.7
190.0862 C11H12NO2+ 1 190.0863 -0.39
204.1377 C13H18NO+ 1 204.1383 -3.09
208.0967 C11H14NO3+ 1 208.0968 -0.43
225.1239 C11H17N2O3+ 1 225.1234 2.36
267.1699 C14H23N2O3+ 1 267.1703 -1.49
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
56.0494 76299.8 169
58.0651 9446.6 20
72.0808 78476.7 174
74.06 171447.7 380
84.0807 4853 10
91.0542 18399.9 40
93.0698 13262.4 29
98.0964 69666 154
100.112 7989.9 17
105.0698 9406.3 20
106.0651 5986.6 13
107.0491 27992 62
116.1069 81617 181
117.0698 13734.7 30
119.0491 25384 56
121.0647 59519 132
122.06 9894.8 21
131.0492 4865.1 10
133.0647 131841.4 292
134.06 13078.8 29
136.0753 4871.4 10
144.0808 2121.4 4
145.0648 449796.9 999
147.0439 31462.1 69
147.0805 4530.3 10
152.0705 13727.1 30
161.0594 6052.6 13
162.0662 22568 50
162.0913 31972.2 71
163.0753 12983.8 28
164.0705 62944.8 139
173.0596 32130.5 71
178.0861 90585.2 201
190.0862 133301 296
204.1377 2660 5
208.0967 20000.1 44
225.1239 11104 24
267.1699 19521.3 43
//
