ACCESSION: MSBNK-Eawag-EA016907
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a5a-4900000000-4d9ba2cbcfaa9a4fd7fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  58.0651 C3H8N+ 1 58.0651 -0.61
  72.0808 C4H10N+ 1 72.0808 0.2
  74.06 C3H8NO+ 1 74.06 -0.81
  77.0387 C6H5+ 1 77.0386 1.73
  79.0543 C6H7+ 1 79.0542 0.67
  84.0812 C5H10N+ 1 84.0808 4.81
  89.0385 C7H5+ 1 89.0386 -0.52
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0698 C7H9+ 1 93.0699 -1.15
  98.0967 C6H12N+ 1 98.0964 2.49
  103.0542 C8H7+ 1 103.0542 -0.36
  105.0443 C6H5N2+ 1 105.0447 -3.95
  105.0698 C8H9+ 1 105.0699 -0.54
  106.0651 C7H8N+ 1 106.0651 -0.24
  107.0491 C7H7O+ 1 107.0491 -0.29
  115.0543 C9H7+ 1 115.0542 0.46
  116.0492 C8H6N+ 1 116.0495 -2.2
  116.1068 C6H14NO+ 1 116.107 -1.99
  117.0334 C8H5O+ 1 117.0335 -0.52
  117.0697 C9H9+ 1 117.0699 -1.25
  119.0491 C8H7O+ 1 119.0491 -0.43
  121.0645 C8H9O+ 1 121.0648 -2.24
  131.0485 C9H7O+ 1 131.0491 -4.74
  133.0648 C9H9O+ 1 133.0648 -0.31
  134.0601 C8H8NO+ 1 134.06 0.15
  145.0647 C10H9O+ 1 145.0648 -0.56
  147.0445 C9H7O2+ 1 147.0441 2.68
  155.0599 C10H7N2+ 1 155.0604 -3.25
  162.0663 C8H8N3O+ 1 162.0662 0.75
  164.0703 C9H10NO2+ 1 164.0706 -1.8
  267.1714 C14H23N2O3+ 1 267.1703 3.93
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0494 67227.3 249
  58.0651 15491 57
  72.0808 23403.9 87
  74.06 79734.2 296
  77.0387 19322.8 71
  79.0543 31035.9 115
  84.0812 5329 19
  89.0385 63925.5 237
  91.0542 97883.5 363
  93.0698 34260.8 127
  98.0967 6553 24
  103.0542 11047 41
  105.0443 3888.9 14
  105.0698 51586.9 191
  106.0651 56830.8 211
  107.0491 104363.2 388
  115.0543 46256.8 172
  116.0492 18801.3 69
  116.1068 6118.2 22
  117.0334 15848.5 58
  117.0697 57540.4 213
  119.0491 37758.2 140
  121.0645 28139.2 104
  131.0485 6108.2 22
  133.0648 150700.8 560
  134.0601 47202.5 175
  145.0647 268661.3 999
  147.0445 9597.7 35
  155.0599 11186 41
  162.0663 16368.3 60
  164.0703 4677.9 17
  267.1714 4879.9 18
//