ACCESSION: EA017111
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4777
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0494 1 C3H6N+ 56.0495 -0.81
  58.0651 1 C3H8N+ 58.0651 -0.79
  72.0807 1 C4H10N+ 72.0808 -0.36
  74.06 1 C3H8NO+ 74.06 -0.41
  84.0809 1 C5H10N+ 84.0808 1.24
  86.0963 1 C5H12N+ 86.0964 -1.58
  98.0964 1 C6H12N+ 98.0964 -0.67
  100.112 1 C6H14N+ 100.1121 -0.36
  115.0541 1 C9H7+ 115.0542 -1.27
  116.1069 1 C6H14NO+ 116.107 -0.95
  117.0699 1 C9H9+ 117.0699 0.54
  128.0619 1 C10H8+ 128.0621 -1.11
  129.0698 1 C10H9+ 129.0699 -0.9
  141.0697 1 C11H9+ 141.0699 -1.18
  143.049 1 C10H7O+ 143.0491 -0.71
  143.0853 1 C11H11+ 143.0855 -1.31
  144.0572 1 C10H8O+ 144.057 1.9
  145.0647 1 C10H9O+ 145.0648 -0.91
  153.0698 1 C12H9+ 153.0699 -0.76
  154.0774 1 C12H10+ 154.0777 -1.83
  155.0854 1 C12H11+ 155.0855 -0.95
  157.0647 1 C11H9O+ 157.0648 -0.65
  165.0697 1 C13H9+ 165.0699 -1.13
  168.0566 1 C12H8O+ 168.057 -2.12
  171.08 1 C12H11O+ 171.0804 -2.52
  182.0724 1 C13H10O+ 182.0726 -1.35
  183.0803 1 C13H11O+ 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
