ACCESSION: MSBNK-LCSB-LU124801
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1248
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7485
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7484
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propranolol
CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₁NO₂
CH$EXACT_MASS: 259.1572
CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1
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 D08443
CH$LINK: PUBCHEM CID:4946
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4777

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.293 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19098394.5625
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 2.99.2

PK$SPLASH: splash10-03di-0090000000-be2830ce8de98520bb9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.06
  58.0651 C3H8N+ 1 58.0651 0.15
  72.0807 C4H10N+ 1 72.0808 -0.39
  74.06 C3H8NO+ 1 74.06 -0.44
  86.0964 C5H12N+ 1 86.0964 0.05
  98.0965 C6H12N+ 1 98.0964 0.46
  116.107 C6H14NO+ 1 116.107 0.29
  132.1019 C6H14NO2+ 1 132.1019 0.33
  141.0701 C11H9+ 1 141.0699 1.4
  157.0648 C11H9O+ 1 157.0648 0.34
  183.0805 C13H11O+ 1 183.0804 0.35
  218.1174 C13H16NO2+ 1 218.1176 -0.56
  242.1539 C16H20NO+ 1 242.1539 -0.21
  260.1645 C16H22NO2+ 1 260.1645 -0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 29377 1
  58.0651 81132.4 5
  72.0807 160192.3 10
  74.06 101415.2 6
  86.0964 121347.7 7
  98.0965 246664.8 15
  116.107 675779.4 42
  132.1019 47038.7 2
  141.0701 26438 1
  157.0648 130435.8 8
  183.0805 391224.1 24
  218.1174 123041.7 7
  242.1539 39606.4 2
  260.1645 15734120 999
//