ACCESSION: MSBNK-LCSB-LU124804
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1248
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7467
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 259.1572
CH$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 525-66-6
CH$LINK: CHEBI 8499
CH$LINK: KEGG D08443
CH$LINK: PUBCHEM CID:4946
CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4777

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.293 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24434859.25
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 2.99.2

PK$SPLASH: splash10-0ab9-9700000000-64d0dd1fda32f464c558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -0.95
  55.0178 C3H3O+ 1 55.0178 -0.36
  56.0495 C3H6N+ 1 56.0495 -0.14
  57.0335 C3H5O+ 1 57.0335 0.87
  57.0572 C3H7N+ 1 57.0573 -0.9
  58.0651 C3H8N+ 1 58.0651 -0.24
  60.0444 C2H6NO+ 1 60.0444 0.27
  60.0808 C3H10N+ 1 60.0808 -0.37
  70.0651 C4H8N+ 1 70.0651 -0.3
  71.0728 C4H9N+ 1 71.073 -1.58
  72.0807 C4H10N+ 1 72.0808 -0.71
  74.06 C3H8NO+ 1 74.06 -0.95
  81.0698 C6H9+ 1 81.0699 -0.43
  84.0807 C5H10N+ 1 84.0808 -0.38
  86.0963 C5H12N+ 1 86.0964 -0.93
  90.055 C3H8NO2+ 1 90.055 0.65
  91.0542 C7H7+ 1 91.0542 -0.59
  95.0491 C6H7O+ 1 95.0491 -0.29
  98.0964 C6H12N+ 1 98.0964 -0.09
  100.112 C6H14N+ 1 100.1121 -0.47
  102.0913 C5H12NO+ 1 102.0913 -0.01
  103.0545 C8H7+ 1 103.0542 2.64
  115.0542 C9H7+ 1 115.0542 -0.25
  116.107 C6H14NO+ 1 116.107 -0.17
  117.0697 C9H9+ 1 117.0699 -1.09
  127.0543 C10H7+ 1 127.0542 0.76
  128.062 C10H8+ 1 128.0621 -0.41
  129.0698 C10H9+ 1 129.0699 -0.38
  141.0698 C11H9+ 1 141.0699 -0.33
  143.0492 C10H7O+ 1 143.0491 0.52
  143.0857 C11H11+ 1 143.0855 1.21
  144.0569 C10H8O+ 1 144.057 -0.73
  145.0648 C10H9O+ 1 145.0648 -0.18
  152.0621 C12H8+ 1 152.0621 0.2
  153.0699 C12H9+ 1 153.0699 -0.08
  154.0777 C12H10+ 1 154.0777 0.04
  155.0855 C12H11+ 1 155.0855 -0.34
  157.0648 C11H9O+ 1 157.0648 -0.24
  165.0699 C13H9+ 1 165.0699 0.04
  168.0569 C12H8O+ 1 168.057 -0.4
  171.0805 C12H11O+ 1 171.0804 0.37
  181.0647 C13H9O+ 1 181.0648 -0.78
  182.0723 C13H10O+ 1 182.0726 -1.6
  183.0804 C13H11O+ 1 183.0804 -0.15
  218.1173 C13H16NO2+ 1 218.1176 -1.12
  260.165 C16H22NO2+ 1 260.1645 2.08
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0021 24837.7 10
  55.0178 38164.6 15
  56.0495 2391800.2 999
  57.0335 10505 4
  57.0572 6730.9 2
  58.0651 1467007 612
  60.0444 9775.1 4
  60.0808 40226.6 16
  70.0651 9563.5 3
  71.0728 11543.2 4
  72.0807 1401534.8 585
  74.06 1800651.4 752
  81.0698 6082.4 2
  84.0807 109141.5 45
  86.0963 26979.6 11
  90.055 5053 2
  91.0542 17749.3 7
  95.0491 6091.4 2
  98.0964 467119 195
  100.112 353092.5 147
  102.0913 10051.6 4
  103.0545 7344.3 3
  115.0542 122869 51
  116.107 842414.2 351
  117.0697 42403 17
  127.0543 8581.7 3
  128.062 66434.9 27
  129.0698 631472.9 263
  141.0698 192166.8 80
  143.0492 61696 25
  143.0857 8176.1 3
  144.0569 15372.8 6
  145.0648 236956.5 98
  152.0621 7212.2 3
  153.0699 325766.6 136
  154.0777 82379.6 34
  155.0855 1364183.4 569
  157.0648 738487.3 308
  165.0699 436953.8 182
  168.0569 106592.9 44
  171.0805 31314.7 13
  181.0647 22622.6 9
  182.0723 19277.4 8
  183.0804 389852.8 162
  218.1173 5687 2
  260.165 5421.5 2
//