ACCESSION: EA069712
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 75%; R=15000; [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 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 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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  58.0652 1 C3H8N+ 58.0651 0.42
  67.0545 1 C5H7+ 67.0542 3.63
  72.0808 1 C4H10N+ 72.0808 0.34
  74.0601 1 C3H8NO+ 74.06 0.54
  77.0387 1 C6H5+ 77.0386 1.08
  79.0542 1 C6H7+ 79.0542 0.3
  81.0699 1 C6H9+ 81.0699 0.66
  84.0807 1 C5H10N+ 84.0808 -1.02
  89.0386 1 C7H5+ 89.0386 0.38
  91.0542 1 C7H7+ 91.0542 0.04
  93.0701 1 C7H9+ 93.0699 2.18
  95.0491 1 C6H7O+ 95.0491 0.09
  98.0964 1 C6H12N+ 98.0964 -0.06
  100.1122 1 C6H14N+ 100.1121 1.04
  105.0697 1 C8H9+ 105.0699 -1.78
  107.0492 1 C7H7O+ 107.0491 0.18
  109.0648 1 C7H9O+ 109.0648 0.08
  115.0542 1 C9H7+ 115.0542 -0.32
  116.1071 1 C6H14NO+ 116.107 0.6
  117.0699 1 C9H9+ 117.0699 0.2
  119.0492 1 C8H7O+ 119.0491 0.33
  121.0648 1 C8H9O+ 121.0648 -0.01
  123.0441 1 C7H7O2+ 123.0441 0.44
  133.0648 1 C9H9O+ 133.0648 0.14
  135.0441 1 C8H7O2+ 135.0441 0.55
  137.0597 1 C8H9O2+ 137.0597 0.03
  145.0648 1 C10H9O+ 145.0648 0.27
  147.0439 1 C9H7O2+ 147.0441 -0.86
  155.0605 1 C10H7N2+ 155.0604 0.94
  163.0502 1 C8H7N2O2+ 163.0502 0.04
  163.0752 1 C10H11O2+ 163.0754 -0.96
  165.0547 1 C9H9O3+ 165.0546 0.36
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0495 64029.8 213
  58.0652 7411.8 24
  67.0545 1852.4 6
  72.0808 35204.9 117
  74.0601 51354.2 170
  77.0387 5786.7 19
  79.0542 61390.6 204
  81.0699 6019.3 20
  84.0807 4204.8 13
  89.0386 21163.3 70
  91.0542 59157.5 196
  93.0701 3792.2 12
  95.0491 20223.9 67
  98.0964 19727.1 65
  100.1122 6745.2 22
  105.0697 2905.7 9
  107.0492 35854.2 119
  109.0648 21885.9 72
  115.0542 11107.9 36
  116.1071 13512.1 44
  117.0699 27698.8 92
  119.0492 27244.6 90
  121.0648 3769 12
  123.0441 11804.6 39
  133.0648 8740.1 29
  135.0441 11991.8 39
  137.0597 19177.1 63
  145.0648 300190 999
  147.0439 2885.9 9
  155.0605 4412 14
  163.0502 81601.4 271
  163.0752 6789.2 22
  165.0547 29392.7 97
