ACCESSION: MSBNK-Eawag-EA017110
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 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 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$SPLASH: splash10-0830-4920000000-835447ce35e37ab07193
PK$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 -0.5
  74.06 C3H8NO+ 1 74.06 -0.41
  84.0807 C5H10N+ 1 84.0808 -0.66
  86.0964 C5H12N+ 1 86.0964 -0.42
  98.0964 C6H12N+ 1 98.0964 -0.77
  100.112 C6H14N+ 1 100.1121 -0.56
  116.1069 C6H14NO+ 1 116.107 -0.43
  129.0698 C10H9+ 1 129.0699 -0.52
  141.0697 C11H9+ 1 141.0699 -1.04
  143.049 C10H7O+ 1 143.0491 -0.78
  145.0647 C10H9O+ 1 145.0648 -0.84
  153.07 C12H9+ 1 153.0699 0.81
  155.0854 C12H11+ 1 155.0855 -0.62
  157.0647 C11H9O+ 1 157.0648 -0.65
  165.0696 C13H9+ 1 165.0699 -1.37
  168.0566 C12H8O+ 1 168.057 -2.36
  171.0805 C12H11O+ 1 171.0804 0.63
  183.0803 C13H11O+ 1 183.0804 -0.77
  218.1174 C13H16NO2+ 1 218.1176 -0.85
  260.1639 C16H22NO2+ 1 260.1645 -2.37
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.0494 189807.2 158
  58.0651 219302.5 183
  72.0807 278985.1 233
  74.06 454544.1 380
  84.0807 8688.5 7
  86.0964 61209 51
  98.0964 428201.4 358
  100.112 74441.6 62
  116.1069 1194402 999
  129.0698 50876.5 42
  141.0697 56246.8 47
  143.049 30684.5 25
  145.0647 74726.8 62
  153.07 30861.3 25
  155.0854 268834.2 224
  157.0647 511561 427
  165.0696 80813.4 67
  168.0566 17805.4 14
  171.0805 22919.4 19
  183.0803 1083856.5 906
  218.1174 149579.5 125
  260.1639 895072.2 748
//