ACCESSION: MSBNK-Eawag-EA017113
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a6r-3900000000-20d14f48fc5615796a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0651 C3H8N+ 1 58.0651 -0.96
  72.0807 C4H10N+ 1 72.0808 -0.77
  74.06 C3H8NO+ 1 74.06 -0.68
  77.0386 C6H5+ 1 77.0386 0.69
  84.0807 C5H10N+ 1 84.0808 -0.78
  98.0964 C6H12N+ 1 98.0964 -0.47
  100.112 C6H14N+ 1 100.1121 -0.86
  103.0542 C8H7+ 1 103.0542 -0.45
  115.0541 C9H7+ 1 115.0542 -0.75
  116.1069 C6H14NO+ 1 116.107 -0.43
  117.0697 C9H9+ 1 117.0699 -1.08
  127.0542 C10H7+ 1 127.0542 -0.6
  128.0619 C10H8+ 1 128.0621 -0.87
  129.0698 C10H9+ 1 129.0699 -0.67
  141.0697 C11H9+ 1 141.0699 -0.9
  143.0488 C10H7O+ 1 143.0491 -2.46
  144.0567 C10H8O+ 1 144.057 -2.13
  145.0647 C10H9O+ 1 145.0648 -0.7
  153.0697 C12H9+ 1 153.0699 -1.09
  154.0776 C12H10+ 1 154.0777 -0.92
  155.0602 C10H7N2+ 1 155.0604 -0.93
  155.0854 C12H11+ 1 155.0855 -0.88
  157.0647 C11H9O+ 1 157.0648 -0.84
  165.0697 C13H9+ 1 165.0699 -0.95
  168.0568 C12H8O+ 1 168.057 -1.11
  182.0723 C13H10O+ 1 182.0726 -1.68
  183.0805 C13H11O+ 1 183.0804 0.27
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0494 158771.6 574
  58.0651 113914.3 411
  72.0807 82027.1 296
  74.06 134338.6 485
  77.0386 5511.6 19
  84.0807 21586.5 78
  98.0964 16147.4 58
  100.112 56534.9 204
  103.0542 18963.2 68
  115.0541 97476.8 352
  116.1069 27304.9 98
  117.0697 36375.4 131
  127.0542 9779.1 35
  128.0619 119116.8 430
  129.0698 276317.1 999
  141.0697 28039.3 101
  143.0488 5851.2 21
  144.0567 6469.5 23
  145.0647 41807.2 151
  153.0697 130366 471
  154.0776 53823.3 194
  155.0602 249613.1 902
  155.0854 155673.5 562
  157.0647 58837.7 212
  165.0697 108240.8 391
  168.0568 30631.8 110
  182.0723 6069.8 21
  183.0805 8537.8 30
//