ACCESSION: MSBNK-Eawag-EA017114
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-00lr-0910000000-d51a9e2266c2de91bfaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0964 C5H12N+ 1 86.0964 -0.53
  90.0549 C3H8NO2+ 1 90.055 -0.72
  98.0964 C6H12N+ 1 98.0964 -0.36
  116.107 C6H14NO+ 1 116.107 -0.18
  129.0698 C10H9+ 1 129.0699 -0.75
  132.1018 C6H14NO2+ 1 132.1019 -0.87
  141.0697 C11H9+ 1 141.0699 -0.9
  145.0645 C10H9O+ 1 145.0648 -2.28
  153.0701 C12H9+ 1 153.0699 1.26
  155.0854 C12H11+ 1 155.0855 -0.88
  157.0648 C11H9O+ 1 157.0648 -0.2
  165.0697 C13H9+ 1 165.0699 -1.07
  168.0569 C12H8O+ 1 168.057 -0.57
  183.0804 C13H11O+ 1 183.0804 -0.01
  200.1068 C13H14NO+ 1 200.107 -0.8
  218.1174 C13H16NO2+ 1 218.1176 -0.8
  225.1272 C16H17O+ 1 225.1274 -0.98
  242.1537 C16H20NO+ 1 242.1539 -0.87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  86.0964 53884.7 32
  90.0549 12071.3 7
  98.0964 266222.4 162
  116.107 1312272.9 799
  129.0698 31891.7 19
  132.1018 99694.5 60
  141.0697 86179.9 52
  145.0645 8649.1 5
  153.0701 8839.2 5
  155.0854 56271.2 34
  157.0648 546679.1 333
  165.0697 22455 13
  168.0569 5253.2 3
  183.0804 1639246.9 999
  200.1068 28872.3 17
  218.1174 321626.3 196
  225.1272 24088.4 14
  242.1537 112551.9 68
//