ACCESSION: EA069711
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.08
  58.0651 1 C3H8N+ 58.0651 0.07
  67.0543 1 C5H7+ 67.0542 1.39
  72.0808 1 C4H10N+ 72.0808 0.34
  74.0601 1 C3H8NO+ 74.06 0.4
  79.0542 1 C6H7+ 79.0542 -0.08
  81.0698 1 C6H9+ 81.0699 -0.82
  84.0808 1 C5H10N+ 84.0808 -0.07
  89.0386 1 C7H5+ 89.0386 -0.19
  91.0542 1 C7H7+ 91.0542 0.26
  93.0699 1 C7H9+ 93.0699 0.25
  95.0492 1 C6H7O+ 95.0491 0.51
  98.0964 1 C6H12N+ 98.0964 0.04
  100.1121 1 C6H14N+ 100.1121 0.34
  105.0698 1 C8H9+ 105.0699 -0.44
  107.0491 1 C7H7O+ 107.0491 -0.11
  109.0648 1 C7H9O+ 109.0648 0.08
  116.107 1 C6H14NO+ 116.107 0.25
  117.0698 1 C9H9+ 117.0699 -0.48
  119.0491 1 C8H7O+ 119.0491 -0.01
  121.0647 1 C8H9O+ 121.0648 -1
  123.044 1 C7H7O2+ 123.0441 -0.29
  133.0648 1 C9H9O+ 133.0648 0.29
  135.0439 1 C8H7O2+ 135.0441 -1.38
  137.0597 1 C8H9O2+ 137.0597 0.03
  145.0649 1 C10H9O+ 145.0648 0.47
  147.0444 1 C9H7O2+ 147.0441 2.61
  162.0915 1 C10H12NO+ 162.0913 0.86
  163.0502 1 C8H7N2O2+ 163.0502 0.04
  163.0754 1 C10H11O2+ 163.0754 0.09
  165.0547 1 C9H9O3+ 165.0546 0.24
  179.0699 1 C10H11O3+ 179.0703 -1.96
  191.0702 1 C11H11O3+ 191.0703 -0.37
  226.1072 1 C11H16NO4+ 226.1074 -0.99
  268.1549 1 C14H22NO4+ 268.1543 2.03
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.0495 87507.4 205
  58.0651 10163.7 23
  67.0543 2183.5 5
  72.0808 72557.4 170
  74.0601 80366.7 188
  79.0542 14012.5 32
  81.0698 4370.2 10
  84.0808 3971.7 9
  89.0386 4063.6 9
  91.0542 51011.5 119
  93.0699 3478.1 8
  95.0492 15485.9 36
  98.0964 58858.9 137
  100.1121 8605.6 20
  105.0698 4672.3 10
  107.0491 19516 45
  109.0648 22117.2 51
  116.107 55604.7 130
  117.0698 16796.4 39
  119.0491 41831.2 98
  121.0647 2249.8 5
  123.044 15215 35
  133.0648 10209.3 23
  135.0439 5238.8 12
  137.0597 36162.7 84
  145.0649 426172.5 999
  147.0444 2964.9 6
  162.0915 5695.1 13
  163.0502 52974.2 124
  163.0754 16083.8 37
  165.0547 99993 234
  179.0699 4426 10
  191.0702 107531.8 252
  226.1072 13019.2 30
  268.1549 14706.4 34
