ACCESSION: MSBNK-Eawag-EA069705
RECORD_TITLE: Atenolol acid; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$FORMULA: C₁₄H₂₁NO₄
CH$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
CH$LINK: COMPTOX DTXSID70881080

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0002-4900000000-f2de435d845b6f24a0be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.61
  58.0651 C3H8N+ 1 58.0651 -0.96
  72.0809 C4H10N+ 1 72.0808 1.31
  74.0601 C3H8NO+ 1 74.06 1.08
  79.0543 C6H7+ 1 79.0542 0.93
  89.0387 C7H5+ 1 89.0386 1.72
  91.0543 C7H7+ 1 91.0542 0.59
  95.0493 C6H7O+ 1 95.0491 1.46
  98.0965 C6H12N+ 1 98.0964 1.06
  107.0493 C7H7O+ 1 107.0491 1.67
  109.0648 C7H9O+ 1 109.0648 -0.01
  116.1071 C6H14NO+ 1 116.107 0.77
  117.0702 C9H9+ 1 117.0699 2.76
  119.0492 C8H7O+ 1 119.0491 0.33
  123.0442 C7H7O2+ 1 123.0441 1.33
  133.065 C9H9O+ 1 133.0648 1.72
  137.0598 C8H9O2+ 1 137.0597 0.91
  145.0649 C10H9O+ 1 145.0648 0.82
  162.0915 C10H12NO+ 1 162.0913 0.68
  163.0503 C8H7N2O2+ 1 163.0502 0.41
  163.0755 C10H11O2+ 1 163.0754 0.7
  165.0547 C9H9O3+ 1 165.0546 0.18
  179.0701 C10H11O3+ 1 179.0703 -0.9
  191.0702 C11H11O3+ 1 191.0703 -0.47
  226.1077 C11H16NO4+ 1 226.1074 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
//