ACCESSION: EA069713
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.1
  58.0651 1 C3H8N+ 58.0651 0.07
  67.0542 1 C5H7+ 67.0542 -0.4
  72.0808 1 C4H10N+ 72.0808 0.2
  74.06 1 C3H8NO+ 74.06 0
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0542 1 C6H7+ 79.0542 0.3
  81.0699 1 C6H9+ 81.0699 0.41
  84.0808 1 C5H10N+ 84.0808 0.05
  89.0386 1 C7H5+ 89.0386 -0.19
  91.0542 1 C7H7+ 91.0542 0.04
  93.0698 1 C7H9+ 93.0699 -1.04
  95.0491 1 C6H7O+ 95.0491 -0.33
  98.0964 1 C6H12N+ 98.0964 -0.06
  100.112 1 C6H14N+ 100.1121 -0.36
  105.0447 1 C6H5N2+ 105.0447 0.24
  105.0699 1 C8H9+ 105.0699 -0.16
  107.0491 1 C7H7O+ 107.0491 -0.11
  109.0648 1 C7H9O+ 109.0648 -0.1
  115.0542 1 C9H7+ 115.0542 -0.14
  116.107 1 C6H14NO+ 116.107 0.34
  117.0699 1 C9H9+ 117.0699 -0.06
  119.0491 1 C8H7O+ 119.0491 -0.01
  121.0648 1 C8H9O+ 121.0648 0.4
  123.044 1 C7H7O2+ 123.0441 -0.54
  133.0648 1 C9H9O+ 133.0648 0.14
  135.044 1 C8H7O2+ 135.0441 -0.12
  137.0597 1 C8H9O2+ 137.0597 0.1
  145.0648 1 C10H9O+ 145.0648 -0.01
  155.0603 1 C10H7N2+ 155.0604 -0.16
  163.0502 1 C8H7N2O2+ 163.0502 -0.27
  165.0546 1 C9H9O3+ 165.0546 -0.25
  226.1082 1 C11H16NO4+ 226.1074 3.43
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  56.0495 41307 326
  58.0651 5551.2 43
  67.0542 3211.7 25
  72.0808 12933.5 102
  74.06 19557.5 154
  77.0385 14045.1 111
  79.0542 99934.1 790
  81.0699 7025.6 55
  84.0808 2802.1 22
  89.0386 38879.7 307
  91.0542 60269.1 476
  93.0698 1698.4 13
  95.0491 16932.9 133
  98.0964 3343.5 26
  100.112 2869.9 22
  105.0447 3018.9 23
  105.0699 4910.9 38
  107.0491 43048.2 340
  109.0648 9078.8 71
  115.0542 29080.3 229
  116.107 2033 16
  117.0699 32185.2 254
  119.0491 13821.8 109
  121.0648 2005.8 15
  123.044 6903.7 54
  133.0648 4263.4 33
  135.044 8598.3 67
  137.0597 5380.8 42
  145.0648 126355.4 999
  155.0603 3770.7 29
  163.0502 30282.5 239
  165.0546 2409.7 19
  226.1082 1743.3 13
