ACCESSION: MSBNK-UFZ-WANA003913D9F1PH
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0aw9-7910000000-72578a03cb0ff84de3dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.6
  58.0649 C3H8N+ 1 58.0651 -4.16
  60.0805 C3H10N+ 1 60.0808 -4.14
  72.0806 C4H10N+ 1 72.0808 -1.8
  74.0599 C3H8NO+ 1 74.06 -1.45
  84.0807 C5H10N+ 1 84.0808 -1.18
  86.0964 C5H12N+ 1 86.0964 -0.34
  98.0964 C6H12N+ 1 98.0964 -0.18
  100.1121 C6H14N+ 1 100.1121 -0.12
  115.054 C9H7+ 1 115.0542 -2.27
  116.1069 C6H14NO+ 1 116.107 -0.36
  129.0698 C10H9+ 1 129.0699 -0.46
  141.07 C11H9+ 1 141.0699 0.84
  143.049 C10H7O+ 1 143.0491 -1.25
  145.0648 C10H9O+ 1 145.0648 0.35
  153.0699 C12H9+ 1 153.0699 -0.07
  155.0855 C12H11+ 1 155.0855 -0.19
  157.0648 C11H9O+ 1 157.0648 -0.24
  165.0698 C13H9+ 1 165.0699 -0.24
  168.0573 C12H8O+ 1 168.057 1.99
  171.0809 C12H11O+ 1 171.0804 2.69
  183.0804 C13H11O+ 1 183.0804 -0.08
  218.1176 C13H16NO2+ 1 218.1176 0.13
  260.1644 C16H22NO2+ 1 260.1645 -0.3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.0492 968553.2 289
  58.0649 982737.7 293
  60.0805 49628.4 14
  72.0806 1927935.8 576
  74.0599 1884841.6 563
  84.0807 75364.8 22
  86.0964 190811.9 57
  98.0964 1737556.1 519
  100.1121 319594.4 95
  115.054 20022.5 5
  116.1069 3342419 999
  129.0698 148005.5 44
  141.07 183488.4 54
  143.049 83848.2 25
  145.0648 267021.7 79
  153.0699 89396.9 26
  155.0855 1006335.1 300
  157.0648 1385835.2 414
  165.0698 255612.5 76
  168.0573 52384.3 15
  171.0809 52698.6 15
  183.0804 2509641.5 750
  218.1176 226097.1 67
  260.1644 1012084.1 302
//