ACCESSION: MSBNK-Eawag-EA069706
RECORD_TITLE: Atenolol acid; 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 697

CH$NAME: Atenolol acid
CH$NAME: Metoprolol acid
CH$NAME: 4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NO₄
CH$EXACT_MASS: 267.1471
CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(=O)O
CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
CH$LINK: CAS 56392-14-4
CH$LINK: PUBCHEM CID:62936
CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56653
CH$LINK: COMPTOX DTXSID70881080

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 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1553
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543
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$SPLASH: splash10-0002-5900000000-89588f3c3a2eff0cbebe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  58.065 C3H8N+ 1 58.0651 -2.51
  72.0808 C4H10N+ 1 72.0808 0.75
  74.0601 C3H8NO+ 1 74.06 0.81
  77.0386 C6H5+ 1 77.0386 0.56
  79.0543 C6H7+ 1 79.0542 0.8
  81.0699 C6H9+ 1 81.0699 0.16
  89.0385 C7H5+ 1 89.0386 -0.86
  91.0542 C7H7+ 1 91.0542 -0.29
  93.0701 C7H9+ 1 93.0699 2.51
  95.0493 C6H7O+ 1 95.0491 1.35
  98.0964 C6H12N+ 1 98.0964 -0.47
  100.1122 C6H14N+ 1 100.1121 0.94
  105.0698 C8H9+ 1 105.0699 -0.83
  107.0492 C7H7O+ 1 107.0491 0.64
  109.0648 C7H9O+ 1 109.0648 0.17
  115.0542 C9H7+ 1 115.0542 -0.49
  116.1071 C6H14NO+ 1 116.107 0.94
  117.0699 C9H9+ 1 117.0699 0.11
  119.0491 C8H7O+ 1 119.0491 0.07
  123.0441 C7H7O2+ 1 123.0441 0.28
  133.0653 C9H9O+ 1 133.0648 3.75
  135.044 C8H7O2+ 1 135.0441 -0.34
  137.0596 C8H9O2+ 1 137.0597 -0.99
  145.0648 C10H9O+ 1 145.0648 0.06
  163.0502 C8H7N2O2+ 1 163.0502 0.16
  165.0546 C9H9O3+ 1 165.0546 0.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 116326 215
  58.065 15583.3 28
  72.0808 64063.4 118
  74.0601 96911.2 179
  77.0386 10243.4 18
  79.0543 119186.2 220
  81.0699 17433.7 32
  89.0385 36026.4 66
  91.0542 122326.9 226
  93.0701 7075.4 13
  95.0493 43452.5 80
  98.0964 39492 73
  100.1122 8066.7 14
  105.0698 9524.5 17
  107.0492 58398.2 108
  109.0648 50072.1 92
  115.0542 21503.6 39
  116.1071 27256.7 50
  117.0699 62689.7 115
  119.0491 62808.8 116
  123.0441 25056 46
  133.0653 10333.6 19
  135.044 23635.8 43
  137.0596 35225.6 65
  145.0648 539889.3 999
  163.0502 153320.2 283
  165.0546 48487.6 89
//