ACCESSION: MSBNK-Eawag-EA016912
RECORD_TITLE: Atenolol; 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 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 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$SPLASH: splash10-007k-3900000000-f1650653e39b75e13fa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.61
  72.0807 C4H10N+ 1 72.0808 -0.5
  74.06 C3H8NO+ 1 74.06 -0.68
  77.0385 C6H5+ 1 77.0386 -1.38
  79.0541 C6H7+ 1 79.0542 -1.48
  84.0807 C5H10N+ 1 84.0808 -0.9
  89.0384 C7H5+ 1 89.0386 -1.76
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0698 C7H9+ 1 93.0699 -1.25
  98.0963 C6H12N+ 1 98.0964 -0.98
  100.1121 C6H14N+ 1 100.1121 0.24
  103.0543 C8H7+ 1 103.0542 1
  105.0698 C8H9+ 1 105.0699 -0.92
  106.065 C7H8N+ 1 106.0651 -0.9
  107.049 C7H7O+ 1 107.0491 -0.95
  115.0541 C9H7+ 1 115.0542 -1.27
  116.0494 C8H6N+ 1 116.0495 -0.22
  116.1069 C6H14NO+ 1 116.107 -1.04
  117.0333 C8H5O+ 1 117.0335 -1.8
  117.0697 C9H9+ 1 117.0699 -1.17
  119.049 C8H7O+ 1 119.0491 -0.85
  121.0647 C8H9O+ 1 121.0648 -1
  122.0599 C7H8NO+ 1 122.06 -0.82
  131.0491 C9H7O+ 1 131.0491 -0.62
  133.0647 C9H9O+ 1 133.0648 -0.84
  134.0599 C8H8NO+ 1 134.06 -1.2
  144.0808 C10H10N+ 1 144.0808 -0.04
  145.0647 C10H9O+ 1 145.0648 -0.63
  147.0439 C9H7O2+ 1 147.0441 -1.06
  147.0802 C10H11O+ 1 147.0804 -1.57
  152.0706 C8H10NO2+ 1 152.0706 -0.1
  155.0602 C10H7N2+ 1 155.0604 -0.87
  162.066 C8H8N3O+ 1 162.0662 -1.29
  162.0909 C10H12NO+ 1 162.0913 -2.53
  163.0754 C10H11O2+ 1 163.0754 0.45
  164.0705 C9H10NO2+ 1 164.0706 -0.34
  173.0593 C11H9O2+ 1 173.0597 -2.4
  178.0859 C10H12NO2+ 1 178.0863 -1.83
  190.0861 C11H12NO2+ 1 190.0863 -0.71
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  56.0494 69669.2 181
  58.0651 9716.3 25
  72.0807 41533 108
  74.06 109023.4 283
  77.0385 6787.4 17
  79.0541 12672.8 32
  84.0807 5162 13
  89.0384 12421.5 32
  91.0542 44541.9 115
  93.0698 31258 81
  98.0963 20806.7 54
  100.1121 11129 28
  103.0543 3567.6 9
  105.0698 26154 68
  106.065 26278.6 68
  107.049 50095.2 130
  115.0541 10538.6 27
  116.0494 8215.5 21
  116.1069 28730.1 74
  117.0333 6960.3 18
  117.0697 33906.7 88
  119.049 40741.5 105
  121.0647 54630.4 142
  122.0599 8136 21
  131.0491 3504.9 9
  133.0647 167111.2 434
  134.0599 45281.7 117
  144.0808 2602.5 6
  145.0647 384059.7 999
  147.0439 26761.9 69
  147.0802 4380.2 11
  152.0706 6337.2 16
  155.0602 4557.4 11
  162.066 33252.8 86
  162.0909 8893 23
  163.0754 6406.6 16
  164.0705 16290.4 42
  173.0593 8080 21
  178.0859 13842.2 36
  190.0861 13927.7 36
//