ACCESSION: EA069707
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.08
  58.065 1 C3H8N+ 58.0651 -1.99
  72.0808 1 C4H10N+ 72.0808 -0.08
  74.0601 1 C3H8NO+ 74.06 0.81
  77.0386 1 C6H5+ 77.0386 0.3
  79.0542 1 C6H7+ 79.0542 0.17
  81.0699 1 C6H9+ 81.0699 0.53
  84.0806 1 C5H10N+ 84.0808 -2.09
  89.0386 1 C7H5+ 89.0386 0.15
  91.0542 1 C7H7+ 91.0542 -0.07
  95.0491 1 C6H7O+ 95.0491 0.09
  98.0964 1 C6H12N+ 98.0964 -0.57
  100.112 1 C6H14N+ 100.1121 -0.36
  105.0449 1 C6H5N2+ 105.0447 2.05
  105.0699 1 C8H9+ 105.0699 -0.16
  107.0491 1 C7H7O+ 107.0491 -0.2
  109.0651 1 C7H9O+ 109.0648 3.01
  115.0542 1 C9H7+ 115.0542 -0.41
  117.0699 1 C9H9+ 117.0699 0.37
  119.0493 1 C8H7O+ 119.0491 0.91
  123.0443 1 C7H7O2+ 123.0441 2.31
  133.0653 1 C9H9O+ 133.0648 3.97
  135.0438 1 C8H7O2+ 135.0441 -1.89
  137.0599 1 C8H9O2+ 137.0597 1.34
  145.0648 1 C10H9O+ 145.0648 0.13
  155.0607 1 C10H7N2+ 155.0604 1.97
  163.0501 1 C8H7N2O2+ 163.0502 -0.45
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 87736.2 315
  58.065 12189.2 43
  72.0808 29636.4 106
  74.0601 38044.5 136
  77.0386 32518.9 116
  79.0542 200540.2 720
  81.0699 12800.8 45
  84.0806 5478 19
  89.0386 93758.5 336
  91.0542 126107.6 453
  95.0491 34231.3 122
  98.0964 7182.4 25
  100.112 7201.6 25
  105.0449 11078.4 39
  105.0699 8466 30
  107.0491 76515.4 274
  109.0651 19191.5 68
  115.0542 56761.1 203
  117.0699 73576.1 264
  119.0493 29253.9 105
  123.0443 8920.9 32
  133.0653 5036.2 18
  135.0438 17540.8 63
  137.0599 16732.2 60
  145.0648 278057.4 999
  155.0607 9677.6 34
  163.0501 64357.6 231
