ACCESSION: MSBNK-UFZ-WANA003925AF82PH
RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0adi-6900000000-d69e0ee46c1390cc8e2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.27
  58.0649 C3H8N+ 1 58.0651 -3.91
  72.0807 C4H10N+ 1 72.0808 -1.28
  74.06 C3H8NO+ 1 74.06 -0.95
  77.0387 C6H5+ 1 77.0386 1.17
  84.0808 C5H10N+ 1 84.0808 0.03
  91.0541 C7H7+ 1 91.0542 -1.66
  98.0964 C6H12N+ 1 98.0964 -0.25
  100.1121 C6H14N+ 1 100.1121 0.13
  115.0543 C9H7+ 1 115.0542 0.26
  116.107 C6H14NO+ 1 116.107 0.31
  117.0699 C9H9+ 1 117.0699 0.52
  127.0544 C10H7+ 1 127.0542 1.41
  128.0621 C10H8+ 1 128.0621 0.51
  129.0699 C10H9+ 1 129.0699 0.27
  141.0699 C11H9+ 1 141.0699 -0.1
  143.049 C10H7O+ 1 143.0491 -0.69
  144.0567 C10H8O+ 1 144.057 -1.86
  145.0649 C10H9O+ 1 145.0648 0.47
  152.0622 C12H8+ 1 152.0621 0.95
  153.0699 C12H9+ 1 153.0699 0.44
  154.0778 C12H10+ 1 154.0777 0.62
  155.0856 C12H11+ 1 155.0855 0.22
  157.0648 C11H9O+ 1 157.0648 -0.23
  165.0699 C13H9+ 1 165.0699 0.28
  168.0571 C12H8O+ 1 168.057 0.89
  181.0649 C13H9O+ 1 181.0648 0.76
  183.0806 C13H11O+ 1 183.0804 0.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.0492 1257151.9 999
  58.0649 555022.4 441
  72.0807 651760.2 517
  74.06 803777.8 638
  77.0387 20737.3 16
  84.0808 90684.8 72
  91.0541 23977.6 19
  98.0964 95101.2 75
  100.1121 361369.6 287
  115.0543 358084.4 284
  116.107 128225.4 101
  117.0699 109988.6 87
  127.0544 54453.3 43
  128.0621 366921.8 291
  129.0699 927955.6 737
  141.0699 113819.3 90
  143.049 21342.4 16
  144.0567 32283.7 25
  145.0649 246796.8 196
  152.0622 26971.4 21
  153.0699 431823.5 343
  154.0778 175421.1 139
  155.0856 659101.5 523
  157.0648 276137.8 219
  165.0699 361518.2 287
  168.0571 120555.2 95
  181.0649 21458.3 17
  183.0806 19150.5 15
//