ACCESSION: MSBNK-Eawag-EA017104
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 45%; 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 171

CH$NAME: Propranolol
CH$NAME: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
CH$LINK: CAS 525-66-6
CH$LINK: CHEBI 8499
CH$LINK: KEGG C07407
CH$LINK: PUBCHEM CID:4946
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4777
CH$LINK: COMPTOX DTXSID6023525

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 260.165
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
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$SPLASH: splash10-0cl0-4930000000-1eecec66280a12a94b9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.81
  58.0651 C3H8N+ 1 58.0651 -0.79
  72.0807 C4H10N+ 1 72.0808 -0.77
  74.06 C3H8NO+ 1 74.06 -0.27
  86.0964 C5H12N+ 1 86.0964 -0.88
  98.0964 C6H12N+ 1 98.0964 -0.16
  100.1121 C6H14N+ 1 100.1121 0.34
  116.1069 C6H14NO+ 1 116.107 -0.52
  129.0699 C10H9+ 1 129.0699 0.1
  132.1016 C6H14NO2+ 1 132.1019 -2.46
  141.0697 C11H9+ 1 141.0699 -0.97
  143.0492 C10H7O+ 1 143.0491 0.2
  145.0649 C10H9O+ 1 145.0648 0.82
  153.0702 C12H9+ 1 153.0699 2.31
  155.0854 C12H11+ 1 155.0855 -0.82
  157.0647 C11H9O+ 1 157.0648 -0.84
  165.0699 C13H9+ 1 165.0699 0.2
  171.0798 C12H11O+ 1 171.0804 -3.46
  183.0803 C13H11O+ 1 183.0804 -0.88
  218.1174 C13H16NO2+ 1 218.1176 -0.53
  260.1645 C16H22NO2+ 1 260.1645 -0.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.0494 294792.2 175
  58.0651 385057.9 228
  72.0807 443635.4 263
  74.06 678187.9 402
  86.0964 94455.8 56
  98.0964 764915.6 454
  100.1121 80551.6 47
  116.1069 1681548.3 999
  129.0699 55897.7 33
  132.1016 27915.1 16
  141.0697 98645.6 58
  143.0492 40181.6 23
  145.0649 118637.8 70
  153.0702 34545.4 20
  155.0854 387577.3 230
  157.0647 731638.2 434
  165.0699 109474.7 65
  171.0798 26598.9 15
  183.0803 1537751 913
  218.1174 209856.7 124
  260.1645 1493566.9 887
//