ACCESSION: EA069706
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 75%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C14H21N1O4
CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.28
  58.065 1 C3H8N+ 58.0651 -2.51
  72.0808 1 C4H10N+ 72.0808 0.75
  74.0601 1 C3H8NO+ 74.06 0.81
  77.0386 1 C6H5+ 77.0386 0.56
  79.0543 1 C6H7+ 79.0542 0.8
  81.0699 1 C6H9+ 81.0699 0.16
  89.0385 1 C7H5+ 89.0386 -0.86
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0701 1 C7H9+ 93.0699 2.51
  95.0493 1 C6H7O+ 95.0491 1.35
  98.0964 1 C6H12N+ 98.0964 -0.47
  100.1122 1 C6H14N+ 100.1121 0.94
  105.0698 1 C8H9+ 105.0699 -0.83
  107.0492 1 C7H7O+ 107.0491 0.64
  109.0648 1 C7H9O+ 109.0648 0.17
  115.0542 1 C9H7+ 115.0542 -0.49
  116.1071 1 C6H14NO+ 116.107 0.94
  117.0699 1 C9H9+ 117.0699 0.11
  119.0491 1 C8H7O+ 119.0491 0.07
  123.0441 1 C7H7O2+ 123.0441 0.28
  133.0653 1 C9H9O+ 133.0648 3.75
  135.044 1 C8H7O2+ 135.0441 -0.34
  137.0596 1 C8H9O2+ 137.0597 -0.99
  145.0648 1 C10H9O+ 145.0648 0.06
  163.0502 1 C8H7N2O2+ 163.0502 0.16
  165.0546 1 C9H9O3+ 165.0546 0.12
PK$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
