ACCESSION: EA069705
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.61
  58.0651 1 C3H8N+ 58.0651 -0.96
  72.0809 1 C4H10N+ 72.0808 1.31
  74.0601 1 C3H8NO+ 74.06 1.08
  79.0543 1 C6H7+ 79.0542 0.93
  89.0387 1 C7H5+ 89.0386 1.72
  91.0543 1 C7H7+ 91.0542 0.59
  95.0493 1 C6H7O+ 95.0491 1.46
  98.0965 1 C6H12N+ 98.0964 1.06
  107.0493 1 C7H7O+ 107.0491 1.67
  109.0648 1 C7H9O+ 109.0648 -0.01
  116.1071 1 C6H14NO+ 116.107 0.77
  117.0702 1 C9H9+ 117.0699 2.76
  119.0492 1 C8H7O+ 119.0491 0.33
  123.0442 1 C7H7O2+ 123.0441 1.33
  133.065 1 C9H9O+ 133.0648 1.72
  137.0598 1 C8H9O2+ 137.0597 0.91
  145.0649 1 C10H9O+ 145.0648 0.82
  162.0915 1 C10H12NO+ 162.0913 0.68
  163.0503 1 C8H7N2O2+ 163.0502 0.41
  163.0755 1 C10H11O2+ 163.0754 0.7
  165.0547 1 C9H9O3+ 165.0546 0.18
  179.0701 1 C10H11O3+ 179.0703 -0.9
  191.0702 1 C11H11O3+ 191.0703 -0.47
  226.1077 1 C11H16NO4+ 226.1074 1.44
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0495 177710.5 225
  58.0651 19370.9 24
  72.0809 147585.1 187
  74.0601 178270.2 225
  79.0543 27603 34
  89.0387 6551 8
  91.0543 85940.5 108
  95.0493 23415.8 29
  98.0965 112374.1 142
  107.0493 35826.4 45
  109.0648 35602 45
  116.1071 105446.7 133
  117.0702 26411.5 33
  119.0492 72470.2 91
  123.0442 15712.7 19
  133.065 21474.1 27
  137.0598 73175.7 92
  145.0649 788185.8 999
  162.0915 10380.6 13
  163.0503 103584.5 131
  163.0755 28268.6 35
  165.0547 185522.9 235
  179.0701 15296.1 19
  191.0702 200873.1 254
  226.1077 23873.1 30
