ACCESSION: MSBNK-LCSB-LU124805
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 75; 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 7453
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7452
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 22315852.71875
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$SPLASH: splash10-0a4i-9700000000-864e560c804097706b91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.7
  53.0386 C4H5+ 1 53.0386 0.69
  53.9974 C2NO+ 1 53.9974 -0.92
  55.0179 C3H3O+ 1 55.0178 0.61
  56.0495 C3H6N+ 1 56.0495 0.4
  57.0335 C3H5O+ 1 57.0335 0.8
  57.0573 C3H7N+ 1 57.0573 0.57
  57.07 C4H9+ 1 57.0699 2
  58.0651 C3H8N+ 1 58.0651 0.28
  60.0445 C2H6NO+ 1 60.0444 1.1
  60.0808 C3H10N+ 1 60.0808 -0.06
  70.0651 C4H8N+ 1 70.0651 -0.08
  71.0728 C4H9N+ 1 71.073 -1.69
  72.0808 C4H10N+ 1 72.0808 -0.18
  74.06 C3H8NO+ 1 74.06 -0.33
  77.0384 C6H5+ 1 77.0386 -1.91
  84.0808 C5H10N+ 1 84.0808 0.44
  91.0543 C7H7+ 1 91.0542 0.5
  95.0492 C6H7O+ 1 95.0491 0.11
  98.0965 C6H12N+ 1 98.0964 0.3
  100.1121 C6H14N+ 1 100.1121 -0.02
  103.0543 C8H7+ 1 103.0542 0.79
  115.0543 C9H7+ 1 115.0542 0.28
  116.107 C6H14NO+ 1 116.107 0.23
  117.0699 C9H9+ 1 117.0699 0.4
  127.0542 C10H7+ 1 127.0542 -0.2
  128.0621 C10H8+ 1 128.0621 0.31
  129.0699 C10H9+ 1 129.0699 -0.03
  141.0699 C11H9+ 1 141.0699 0.43
  143.0492 C10H7O+ 1 143.0491 0.2
  143.0854 C11H11+ 1 143.0855 -0.93
  144.0572 C10H8O+ 1 144.057 1.38
  145.0648 C10H9O+ 1 145.0648 0.34
  152.0621 C12H8+ 1 152.0621 0.5
  153.0699 C12H9+ 1 153.0699 0.32
  154.0778 C12H10+ 1 154.0777 0.43
  155.0855 C12H11+ 1 155.0855 0.06
  156.0571 C11H8O+ 1 156.057 0.91
  157.0649 C11H9O+ 1 157.0648 0.44
  165.07 C13H9+ 1 165.0699 0.69
  168.057 C12H8O+ 1 168.057 0.06
  169.0647 C12H9O+ 1 169.0648 -0.83
  171.0802 C12H11O+ 1 171.0804 -1.41
  181.0648 C13H9O+ 1 181.0648 0.32
  182.0725 C13H10O+ 1 182.0726 -0.68
  183.0806 C13H11O+ 1 183.0804 0.85
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0022 42518.8 18
  53.0386 9940.7 4
  53.9974 7660.4 3
  55.0179 31448.6 13
  56.0495 2274648.2 999
  57.0335 16904 7
  57.0573 6741.7 2
  57.07 4292.3 1
  58.0651 1307664 574
  60.0445 5287.7 2
  60.0808 28495.1 12
  70.0651 10140.9 4
  71.0728 4984.2 2
  72.0808 786671.7 345
  74.06 1108667.2 486
  77.0384 5024.3 2
  84.0808 102003.5 44
  91.0543 27296.5 11
  95.0492 29806.6 13
  98.0965 133055.8 58
  100.1121 265638.5 116
  103.0543 41026.9 18
  115.0543 298382.8 131
  116.107 233284.4 102
  117.0699 91687 40
  127.0542 38996.8 17
  128.0621 332861.3 146
  129.0699 906109.8 397
  141.0699 141545.4 62
  143.0492 23671.5 10
  143.0854 13272.7 5
  144.0572 31568.3 13
  145.0648 332639.4 146
  152.0621 29247.9 12
  153.0699 497024.1 218
  154.0778 174666.1 76
  155.0855 791291.1 347
  156.0571 3521 1
  157.0649 307839.8 135
  165.07 396421.6 174
  168.057 120645.5 52
  169.0647 5911.7 2
  171.0802 13993.8 6
  181.0648 21372.3 9
  182.0725 20039.5 8
  183.0806 52101.4 22
//