ACCESSION: MSBNK-UFZ-WANA0039155BE0PH
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 259.157228912
CH$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 318-98-9
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.042 min

MS$FOCUSED_ION: BASE_PEAK 116.9862
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 572954.75
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 3.11.2

PK$SPLASH: splash10-0ab9-7900000000-5cef2c8a1fa74bbd97df
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.19
  58.0649 C3H8N+ 1 58.0651 -3.76
  60.0806 C3H10N+ 1 60.0808 -3.06
  72.0807 C4H10N+ 1 72.0808 -1.27
  74.06 C3H8NO+ 1 74.06 -1.14
  84.0808 C5H10N+ 1 84.0808 -0.27
  86.0964 C5H12N+ 1 86.0964 0.01
  98.0965 C6H12N+ 1 98.0964 0.36
  100.1121 C6H14N+ 1 100.1121 0.03
  115.0542 C9H7+ 1 115.0542 -0.35
  116.107 C6H14NO+ 1 116.107 0.17
  129.0699 C10H9+ 1 129.0699 0.25
  141.0699 C11H9+ 1 141.0699 0.52
  143.0491 C10H7O+ 1 143.0491 -0.39
  145.0649 C10H9O+ 1 145.0648 0.77
  153.0699 C12H9+ 1 153.0699 0.33
  155.0856 C12H11+ 1 155.0855 0.4
  157.0648 C11H9O+ 1 157.0648 0.24
  165.07 C13H9+ 1 165.0699 0.5
  168.0569 C12H8O+ 1 168.057 -0.28
  171.0804 C12H11O+ 1 171.0804 -0.44
  183.0805 C13H11O+ 1 183.0804 0.42
  218.118 C13H16NO2+ 1 218.1176 1.81
  260.1648 C16H22NO2+ 1 260.1645 1.22
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0492 2238898 702
  58.0649 1390322.1 436
  60.0806 79094.4 24
  72.0807 2895253 908
  74.06 3184337.8 999
  84.0808 191664.4 60
  86.0964 135784.6 42
  98.0965 1901570 596
  100.1121 839835.4 263
  115.0542 79773.3 25
  116.107 3179351.8 997
  129.0699 665969 208
  141.0699 335253.2 105
  143.0491 171960.6 53
  145.0649 559371.6 175
  153.0699 294195.8 92
  155.0856 2675050.8 839
  157.0648 2200767.8 690
  165.07 688716 216
  168.0569 172412.2 54
  171.0804 109340.7 34
  183.0805 2032234 637
  218.118 41928.5 13
  260.1648 145128.8 45
//