ACCESSION: MSBNK-Eawag-EQ017102
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 171
CH$NAME: Propranolol
CH$NAME: 1-(1-naphthalenyloxy)-3-(propan-2-ylamino)-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H21NO2
CH$EXACT_MASS: 259.15723
CH$SMILES: CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
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
C07407
CH$LINK: PUBCHEM
CID:4946
CH$LINK: INCHIKEY
AQHHHDLHHXJYJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4777
CH$LINK: COMPTOX
DTXSID6023525
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-3590000000-e89d2a443f5d3480df83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.33
58.0652 C3H8N+ 1 58.0651 0.94
60.0808 C3H10N+ 1 60.0808 1.07
72.0807 C4H10N+ 1 72.0808 -0.5
74.06 C3H8NO+ 1 74.06 -0.27
86.0964 C5H12N+ 1 86.0964 -0.18
90.0549 C3H8NO2+ 1 90.055 -0.28
98.0964 C6H12N+ 1 98.0964 -0.16
100.112 C6H14N+ 1 100.1121 -0.56
116.1069 C6H14NO+ 1 116.107 -0.52
129.0698 C10H9+ 1 129.0699 -0.9
132.1018 C6H14NO2+ 1 132.1019 -0.87
141.0697 C11H9+ 1 141.0699 -1.18
143.0491 C10H7O+ 1 143.0491 0.06
145.0647 C10H9O+ 1 145.0648 -0.56
153.0697 C12H9+ 1 153.0699 -1.09
155.0855 C12H11+ 1 155.0855 -0.37
157.0647 C11H9O+ 1 157.0648 -0.33
165.0698 C13H9+ 1 165.0699 -0.22
171.0804 C12H11O+ 1 171.0804 -0.48
183.0804 C13H11O+ 1 183.0804 -0.06
200.1063 C13H14NO+ 1 200.107 -3.3
218.1175 C13H16NO2+ 1 218.1176 -0.07
242.1533 C16H20NO+ 1 242.1539 -2.6
260.1643 C16H22NO2+ 1 260.1645 -0.75
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0496 7100179.4 12
58.0652 31902345.1 57
60.0808 3244316.1 5
72.0807 54056759.4 97
74.06 52056663.1 94
86.0964 23363340.4 42
90.0549 1850575.1 3
98.0964 63630209.9 114
100.112 2574034.5 4
116.1069 160727959.8 290
129.0698 4465006.1 8
132.1018 4914726.5 8
141.0697 5768458.3 10
143.0491 2212480.7 3
145.0647 3470823.4 6
153.0697 1032761 1
155.0855 13590905.7 24
157.0647 47907618.6 86
165.0698 4280975.1 7
171.0804 1427447.6 2
183.0804 116236432.5 209
200.1063 600542.4 1
218.1175 28541376.1 51
242.1533 3230899.6 5
260.1643 553136596.9 999
//
