ACCESSION: MSBNK-LCSB-LU124802
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 30; 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 7478
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7476
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 23272579.3125
MS$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$SPLASH: splash10-03di-6790000000-9f3c9887953c4dc879fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.14
58.0651 C3H8N+ 1 58.0651 -0.04
60.0808 C3H10N+ 1 60.0808 -0.37
72.0807 C4H10N+ 1 72.0808 -0.6
74.06 C3H8NO+ 1 74.06 -0.64
84.0807 C5H10N+ 1 84.0808 -0.65
86.0964 C5H12N+ 1 86.0964 -0.31
90.0549 C3H8NO2+ 1 90.055 -0.45
98.0964 C6H12N+ 1 98.0964 -0.01
100.112 C6H14N+ 1 100.1121 -0.55
102.0913 C5H12NO+ 1 102.0913 -0.31
116.107 C6H14NO+ 1 116.107 -0.1
129.0698 C10H9+ 1 129.0699 -0.5
132.1019 C6H14NO2+ 1 132.1019 0.33
141.0698 C11H9+ 1 141.0699 -0.22
143.0489 C10H7O+ 1 143.0491 -1.51
145.0647 C10H9O+ 1 145.0648 -0.29
153.0697 C12H9+ 1 153.0699 -1.18
155.0855 C12H11+ 1 155.0855 -0.14
157.0648 C11H9O+ 1 157.0648 0.05
165.0699 C13H9+ 1 165.0699 0.32
168.0569 C12H8O+ 1 168.057 -0.22
171.0806 C12H11O+ 1 171.0804 0.9
183.0804 C13H11O+ 1 183.0804 -0.07
185.0959 C13H13O+ 1 185.0961 -0.78
199.1116 C14H15O+ 1 199.1117 -0.51
200.1067 C13H14NO+ 1 200.107 -1.23
201.091 C13H13O2+ 1 201.091 -0.26
218.1175 C13H16NO2+ 1 218.1176 -0.28
242.1538 C16H20NO+ 1 242.1539 -0.47
260.1644 C16H22NO2+ 1 260.1645 -0.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0495 451688.3 60
58.0651 821432.6 109
60.0808 93965.9 12
72.0807 1138054.8 152
74.06 1040002.4 139
84.0807 13756.4 1
86.0964 491553.9 65
90.0549 37297.3 4
98.0964 1277401.4 170
100.112 42565.2 5
102.0913 9990.5 1
116.107 3002550.2 401
129.0698 68811.1 9
132.1019 90095 12
141.0698 118827.3 15
143.0489 18605.6 2
145.0647 57595.1 7
153.0697 16883.6 2
155.0855 194764.6 26
157.0648 775880.8 103
165.0699 65506.8 8
168.0569 18094.9 2
171.0806 24986.7 3
183.0804 2015775.8 269
185.0959 7997.1 1
199.1116 7612.3 1
200.1067 20256.9 2
201.091 11771.4 1
218.1175 422765.6 56
242.1538 62029.1 8
260.1644 7471137 999
//
