ACCESSION: EA069710
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 0.26
  58.0651 1 C3H8N+ 58.0651 -0.1
  72.0808 1 C4H10N+ 72.0808 0.48
  74.0601 1 C3H8NO+ 74.06 0.54
  91.0542 1 C7H7+ 91.0542 0.04
  95.0492 1 C6H7O+ 95.0491 0.93
  98.0965 1 C6H12N+ 98.0964 0.35
  107.0492 1 C7H7O+ 107.0491 0.92
  109.065 1 C7H9O+ 109.0648 2.28
  116.107 1 C6H14NO+ 116.107 0.17
  117.0702 1 C9H9+ 117.0699 3.02
  119.0492 1 C8H7O+ 119.0491 0.33
  123.044 1 C7H7O2+ 123.0441 -0.37
  133.0647 1 C9H9O+ 133.0648 -1.06
  137.0598 1 C8H9O2+ 137.0597 0.61
  145.0648 1 C10H9O+ 145.0648 0.27
  162.0914 1 C10H12NO+ 162.0913 0.55
  163.0497 1 C8H7N2O2+ 163.0502 -3.21
  163.0754 1 C10H11O2+ 163.0754 0.09
  165.0547 1 C9H9O3+ 165.0546 0.3
  179.07 1 C10H11O3+ 179.0703 -1.62
  191.0703 1 C11H11O3+ 191.0703 0.31
  208.0962 1 C11H14NO3+ 208.0968 -3.17
  226.1073 1 C11H16NO4+ 226.1074 -0.24
  233.1178 1 C14H17O3+ 233.1172 2.53
  250.1439 1 C14H20NO3+ 250.1438 0.44
  268.1545 1 C14H22NO4+ 268.1543 0.5
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0495 94912.6 170
  58.0651 13710.3 24
  72.0808 115177.2 206
  74.0601 104261.7 186
  91.0542 11719.1 21
  95.0492 4270.1 7
  98.0965 137495.4 246
  107.0492 4274 7
  109.065 4891.8 8
  116.107 180854.7 324
  117.0702 3596.9 6
  119.0492 19148.1 34
  123.044 6683.8 11
  133.0647 8809 15
  137.0598 25044.9 44
  145.0648 328861.4 589
  162.0914 10993.2 19
  163.0497 5024.7 9
  163.0754 18084.9 32
  165.0547 123083.3 220
  179.07 11839 21
  191.0703 508775.9 911
  208.0962 6014.1 10
  226.1073 171762.8 307
  233.1178 5632.4 10
  250.1439 35174.6 63
  268.1545 557374.8 999
