ACCESSION: MSBNK-Eawag-EA017112
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-5663a764e73595039671
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0651 C3H8N+ 1 58.0651 -1.13
  72.0807 C4H10N+ 1 72.0808 -0.63
  74.06 C3H8NO+ 1 74.06 -0.54
  84.0807 C5H10N+ 1 84.0808 -1.5
  98.0963 C6H12N+ 1 98.0964 -1.28
  100.1119 C6H14N+ 1 100.1121 -1.26
  103.0544 C8H7+ 1 103.0542 2.07
  115.0541 C9H7+ 1 115.0542 -1.27
  116.1069 C6H14NO+ 1 116.107 -0.95
  117.0696 C9H9+ 1 117.0699 -1.94
  128.0619 C10H8+ 1 128.0621 -1.18
  129.0697 C10H9+ 1 129.0699 -1.14
  141.0698 C11H9+ 1 141.0699 -0.61
  143.049 C10H7O+ 1 143.0491 -0.85
  145.0646 C10H9O+ 1 145.0648 -1.46
  153.0697 C12H9+ 1 153.0699 -0.89
  154.0776 C12H10+ 1 154.0777 -0.86
  155.0602 C10H7N2+ 1 155.0604 -0.8
  155.0854 C12H11+ 1 155.0855 -0.95
  157.0647 C11H9O+ 1 157.0648 -0.77
  165.0697 C13H9+ 1 165.0699 -1.07
  168.0568 C12H8O+ 1 168.057 -1.17
  182.0719 C13H10O+ 1 182.0726 -3.99
  183.0803 C13H11O+ 1 183.0804 -0.66
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0494 221648.1 545
  58.0651 147176.3 362
  72.0807 157667.4 388
  74.06 307579 757
  84.0807 32469.9 79
  98.0963 67208.5 165
  100.1119 115914.6 285
  103.0544 8059 19
  115.0541 73872.5 181
  116.1069 135023.1 332
  117.0696 29742.7 73
  128.0619 39427.6 97
  129.0697 275233.1 677
  141.0698 51699.8 127
  143.049 18691.4 46
  145.0646 98601.7 242
  153.0697 134869 331
  154.0776 42184.8 103
  155.0602 120569.4 296
  155.0854 405905 999
  157.0647 205528.2 505
  165.0697 147034.8 361
  168.0568 34304.8 84
  182.0719 14606.9 35
  183.0803 66697.8 164
//