ACCESSION: MSBNK-Eawag-EA017111
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ab9-5900000000-25248a6b39724a02096d
PK$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 -0.36
  74.06 C3H8NO+ 1 74.06 -0.41
  84.0809 C5H10N+ 1 84.0808 1.24
  86.0963 C5H12N+ 1 86.0964 -1.58
  98.0964 C6H12N+ 1 98.0964 -0.67
  100.112 C6H14N+ 1 100.1121 -0.36
  115.0541 C9H7+ 1 115.0542 -1.27
  116.1069 C6H14NO+ 1 116.107 -0.95
  117.0699 C9H9+ 1 117.0699 0.54
  128.0619 C10H8+ 1 128.0621 -1.11
  129.0698 C10H9+ 1 129.0699 -0.9
  141.0697 C11H9+ 1 141.0699 -1.18
  143.049 C10H7O+ 1 143.0491 -0.71
  143.0853 C11H11+ 1 143.0855 -1.31
  144.0572 C10H8O+ 1 144.057 1.9
  145.0647 C10H9O+ 1 145.0648 -0.91
  153.0698 C12H9+ 1 153.0699 -0.76
  154.0774 C12H10+ 1 154.0777 -1.83
  155.0854 C12H11+ 1 155.0855 -0.95
  157.0647 C11H9O+ 1 157.0648 -0.65
  165.0697 C13H9+ 1 165.0699 -1.13
  168.0566 C12H8O+ 1 168.057 -2.12
  171.08 C12H11O+ 1 171.0804 -2.52
  182.0724 C13H10O+ 1 182.0726 -1.35
  183.0803 C13H11O+ 1 183.0804 -0.72
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0494 240599.2 451
  58.0651 222161 416
  72.0807 286588 537
  74.06 510205 957
  84.0809 19742 37
  86.0963 19544.9 36
  98.0964 228051.6 427
  100.112 126399.5 237
  115.0541 26571.5 49
  116.1069 465262.8 873
  117.0699 7606.5 14
  128.0619 8530.5 16
  129.0698 144898.6 271
  141.0697 51031.3 95
  143.049 35209.4 66
  143.0853 7974.8 14
  144.0572 12184.7 22
  145.0647 110988.4 208
  153.0698 86266.9 161
  154.0774 12404.6 23
  155.0854 532331.3 999
  157.0647 419902.5 788
  165.0697 145823.2 273
  168.0566 43158.8 80
  171.08 22073.7 41
  182.0724 10568 19
  183.0803 361940.6 679
//