ACCESSION: MSBNK-UFZ-WANA0039237762PH
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 7.010 min

MS$FOCUSED_ION: BASE_PEAK 180.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 106144.84
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$SPLASH: splash10-0ab9-7900000000-49ceedb847fbeca8f2db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.12
  58.0651 C3H8N+ 1 58.0651 0.29
  72.081 C4H10N+ 1 72.0808 2.63
  74.0602 C3H8NO+ 1 74.06 2.75
  77.0388 C6H5+ 1 77.0386 3.35
  84.0811 C5H10N+ 1 84.0808 4.11
  86.0969 C5H12N+ 1 86.0964 4.99
  91.0546 C7H7+ 1 91.0542 4.63
  98.0968 C6H12N+ 1 98.0964 4.11
  100.1125 C6H14N+ 1 100.1121 3.94
  115.0547 C9H7+ 1 115.0542 4.17
  116.1074 C6H14NO+ 1 116.107 3.8
  117.0703 C9H9+ 1 117.0699 3.71
  127.0546 C10H7+ 1 127.0542 3.15
  128.0626 C10H8+ 1 128.0621 4.2
  129.0704 C10H9+ 1 129.0699 4.05
  141.0705 C11H9+ 1 141.0699 4.12
  143.0498 C10H7O+ 1 143.0491 4.43
  144.0573 C10H8O+ 1 144.057 2.06
  145.0654 C10H9O+ 1 145.0648 4.04
  152.0621 C12H8+ 1 152.0621 0.45
  153.0705 C12H9+ 1 153.0699 4.13
  154.0782 C12H10+ 1 154.0777 3.1
  155.0861 C12H11+ 1 155.0855 3.86
  157.0654 C11H9O+ 1 157.0648 3.85
  165.0705 C13H9+ 1 165.0699 3.7
  168.0576 C12H8O+ 1 168.057 3.98
  171.081 C12H11O+ 1 171.0804 3.12
  183.0812 C13H11O+ 1 183.0804 4.1
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0495 178764.8 999
  58.0651 91636.5 512
  72.081 138963.5 776
  74.0602 165705.9 926
  77.0388 2058.5 11
  84.0811 18010.3 100
  86.0969 1301.1 7
  91.0546 2703.2 15
  98.0968 35960.2 200
  100.1125 68932.7 385
  115.0547 35596.3 198
  116.1074 51329.8 286
  117.0703 10578.3 59
  127.0546 3365.3 18
  128.0626 21952.5 122
  129.0704 129618.8 724
  141.0705 18653.7 104
  143.0498 7284.7 40
  144.0573 3052.2 17
  145.0654 40605.2 226
  152.0621 1701.9 9
  153.0705 57034.2 318
  154.0782 20162.9 112
  155.0861 163465.8 913
  157.0654 77518.7 433
  165.0705 58510.4 326
  168.0576 17173 95
  171.081 3661 20
  183.0812 16095.6 89
//