ACCESSION: MSBNK-UFZ-WANA003911C9CFPH
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-03xr-6960000000-a535f324a8d43fa7656c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.24
  58.0651 C3H8N+ 1 58.0651 0.05
  60.0809 C3H10N+ 1 60.0808 1.26
  72.0809 C4H10N+ 1 72.0808 2.33
  74.0602 C3H8NO+ 1 74.06 2.57
  84.0811 C5H10N+ 1 84.0808 4.35
  86.0967 C5H12N+ 1 86.0964 3.73
  90.0553 C3H8NO2+ 1 90.055 4.01
  98.0968 C6H12N+ 1 98.0964 3.86
  100.1125 C6H14N+ 1 100.1121 3.92
  102.0918 C5H12NO+ 1 102.0913 4.72
  116.1074 C6H14NO+ 1 116.107 3.65
  129.0703 C10H9+ 1 129.0699 3.45
  132.1024 C6H14NO2+ 1 132.1019 3.66
  141.0704 C11H9+ 1 141.0699 3.65
  143.0497 C10H7O+ 1 143.0491 4.19
  145.0653 C10H9O+ 1 145.0648 3.5
  153.0704 C12H9+ 1 153.0699 3.62
  155.0861 C12H11+ 1 155.0855 3.75
  157.0654 C11H9O+ 1 157.0648 3.64
  165.0706 C13H9+ 1 165.0699 4.1
  168.0575 C12H8O+ 1 168.057 3.44
  171.0813 C12H11O+ 1 171.0804 4.83
  183.0811 C13H11O+ 1 183.0804 3.59
  187.1125 C13H15O+ 1 187.1117 4.29
  200.1076 C13H14NO+ 1 200.107 2.86
  218.1183 C13H16NO2+ 1 218.1176 3.56
  225.1275 C16H17O+ 1 225.1274 0.67
  242.1547 C16H20NO+ 1 242.1539 3.22
  260.1654 C16H22NO2+ 1 260.1645 3.34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 38788.1 84
  58.0651 59232.8 128
  60.0809 3556.5 7
  72.0809 99387.5 216
  74.0602 95214.7 207
  84.0811 1524.2 3
  86.0967 30100.7 65
  90.0553 1936.1 4
  98.0968 133169.4 289
  100.1125 7430 16
  102.0918 857.3 1
  116.1074 300590.6 653
  129.0703 6573 14
  132.1024 5753.3 12
  141.0704 10899 23
  143.0497 2024.2 4
  145.0653 8413.9 18
  153.0704 1604.6 3
  155.0861 28130.3 61
  157.0654 88508.6 192
  165.0706 6491.6 14
  168.0575 2361.9 5
  171.0813 2730.2 5
  183.0811 214744.7 467
  187.1125 914 1
  200.1076 1152.9 2
  218.1183 45314.2 98
  225.1275 1311 2
  242.1547 3825.2 8
  260.1654 459275 999
//