ACCESSION: EA069704
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.46
  58.065 1 C3H8N+ 58.0651 -1.3
  72.0808 1 C4H10N+ 72.0808 0.2
  74.0601 1 C3H8NO+ 74.06 0.67
  86.0966 1 C5H12N+ 86.0964 2.02
  91.0542 1 C7H7+ 91.0542 -0.62
  95.0494 1 C6H7O+ 95.0491 3.25
  98.0965 1 C6H12N+ 98.0964 0.35
  107.0487 1 C7H7O+ 107.0491 -4.12
  109.065 1 C7H9O+ 109.0648 1.82
  116.107 1 C6H14NO+ 116.107 -0.18
  119.0488 1 C8H7O+ 119.0491 -3.2
  133.0647 1 C9H9O+ 133.0648 -0.46
  137.0597 1 C8H9O2+ 137.0597 0.25
  145.0648 1 C10H9O+ 145.0648 -0.15
  162.0914 1 C10H12NO+ 162.0913 0.43
  163.075 1 C10H11O2+ 163.0754 -2.06
  165.0545 1 C9H9O3+ 165.0546 -0.67
  179.0703 1 C10H11O3+ 179.0703 0.44
  191.0703 1 C11H11O3+ 191.0703 0.15
  226.1073 1 C11H16NO4+ 226.1074 -0.28
  250.1435 1 C14H20NO3+ 250.1438 -1.28
  268.1544 1 C14H22NO4+ 268.1543 0.43
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 157258.6 164
  58.065 20835.4 21
  72.0808 189346 198
  74.0601 185544.6 194
  86.0966 7519.9 7
  91.0542 18634.2 19
  95.0494 7133.2 7
  98.0965 236436.8 247
  107.0487 9216.5 9
  109.065 16821.3 17
  116.107 298484.5 312
  119.0488 32083.5 33
  133.0647 14040.4 14
  137.0597 36098.5 37
  145.0648 573312.5 600
  162.0914 19106.9 20
  163.075 32492.9 34
  165.0545 219599.8 230
  179.0703 27886.6 29
  191.0703 862037.9 903
  226.1073 294465.2 308
  250.1435 42153.4 44
  268.1544 953646.1 999
