ACCESSION: MSBNK-LCSB-LU124806
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 90; 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 7445
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7444
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 19812707
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$SPLASH: splash10-0a4i-8900000000-e63b4faca63183d7757c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.7
  53.0387 C4H5+ 1 53.0386 1.55
  53.9974 C2NO+ 1 53.9974 -0.29
  55.0178 C3H3O+ 1 55.0178 -0.36
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0335 C3H5O+ 1 57.0335 0.74
  57.0573 C3H7N+ 1 57.0573 0.31
  57.07 C4H9+ 1 57.0699 1.33
  58.0651 C3H8N+ 1 58.0651 0.02
  60.0443 C2H6NO+ 1 60.0444 -0.68
  60.0808 C3H10N+ 1 60.0808 0.2
  70.0651 C4H8N+ 1 70.0651 -0.3
  71.0728 C4H9N+ 1 71.073 -2.01
  72.0807 C4H10N+ 1 72.0808 -0.39
  74.06 C3H8NO+ 1 74.06 -0.54
  77.0385 C6H5+ 1 77.0386 -0.42
  84.0808 C5H10N+ 1 84.0808 -0.01
  91.0542 C7H7+ 1 91.0542 -0.17
  95.0491 C6H7O+ 1 95.0491 -0.37
  98.0965 C6H12N+ 1 98.0964 0.3
  100.1121 C6H14N+ 1 100.1121 0.06
  103.0542 C8H7+ 1 103.0542 0.12
  115.0543 C9H7+ 1 115.0542 0.28
  116.1071 C6H14NO+ 1 116.107 0.88
  117.0699 C9H9+ 1 117.0699 0.01
  127.0543 C10H7+ 1 127.0542 0.28
  128.0621 C10H8+ 1 128.0621 0.07
  129.0698 C10H9+ 1 129.0699 -0.26
  141.0698 C11H9+ 1 141.0699 -0.44
  143.0492 C10H7O+ 1 143.0491 0.2
  143.0856 C11H11+ 1 143.0855 0.67
  144.057 C10H8O+ 1 144.057 0.43
  145.0648 C10H9O+ 1 145.0648 0.13
  152.0621 C12H8+ 1 152.0621 0.2
  153.0699 C12H9+ 1 153.0699 0.22
  154.0777 C12H10+ 1 154.0777 -0.06
  155.0855 C12H11+ 1 155.0855 -0.34
  156.0571 C11H8O+ 1 156.057 1.11
  157.0648 C11H9O+ 1 157.0648 0.05
  165.0699 C13H9+ 1 165.0699 0.32
  168.057 C12H8O+ 1 168.057 0.15
  169.0648 C12H9O+ 1 169.0648 -0.11
  171.0799 C12H11O+ 1 171.0804 -3.11
  181.0646 C13H9O+ 1 181.0648 -1.12
  182.0725 C13H10O+ 1 182.0726 -0.51
  183.0802 C13H11O+ 1 183.0804 -1.15
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0022 69192.4 37
  53.0387 19609.1 10
  53.9974 6246.1 3
  55.0178 18968.3 10
  56.0495 1859434.1 999
  57.0335 17715.8 9
  57.0573 7455.6 4
  57.07 4166.9 2
  58.0651 1146709.8 616
  60.0443 4330.9 2
  60.0808 11250.7 6
  70.0651 9478.3 5
  71.0728 5773.7 3
  72.0807 350391.6 188
  74.06 565750.6 303
  77.0385 9714.7 5
  84.0808 81193.1 43
  91.0542 42009.5 22
  95.0491 48582.8 26
  98.0965 32612.5 17
  100.1121 138492.9 74
  103.0542 72912.4 39
  115.0543 491487.6 264
  116.1071 39888.3 21
  117.0699 109915 59
  127.0543 130349.8 70
  128.0621 665976.7 357
  129.0698 698898.4 375
  141.0698 99514.6 53
  143.0492 7872 4
  143.0856 4934.6 2
  144.057 29786.4 16
  145.0648 405114.4 217
  152.0621 90687.9 48
  153.0699 463153.7 248
  154.0777 195045.7 104
  155.0855 286455.4 153
  156.0571 10333 5
  157.0648 74779.1 40
  165.0699 327073.3 175
  168.057 103970.7 55
  169.0648 7322.9 3
  171.0799 3158.6 1
  181.0646 19750.1 10
  182.0725 12702.4 6
  183.0802 5008.3 2
//