ACCESSION: MSBNK-Eawag-EQ017105
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0ab9-6900000000-21115e5f6c969e2f9e0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.81
56.0496 C3H6N+ 1 56.0495 2.04
58.0652 C3H8N+ 1 58.0651 1.45
60.0808 C3H10N+ 1 60.0808 0.74
71.0729 C4H9N+ 1 71.073 -0.29
72.0808 C4H10N+ 1 72.0808 -0.08
74.06 C3H8NO+ 1 74.06 0
84.0808 C5H10N+ 1 84.0808 0.17
86.0964 C5H12N+ 1 86.0964 0.05
91.0542 C7H7+ 1 91.0542 0.26
95.0491 C6H7O+ 1 95.0491 -0.54
98.0964 C6H12N+ 1 98.0964 0.04
100.1121 C6H14N+ 1 100.1121 0.24
103.0543 C8H7+ 1 103.0542 1.1
115.0542 C9H7+ 1 115.0542 -0.49
116.107 C6H14NO+ 1 116.107 -0.18
117.0699 C9H9+ 1 117.0699 0.54
127.0541 C10H7+ 1 127.0542 -0.92
128.062 C10H8+ 1 128.0621 -0.25
129.0699 C10H9+ 1 129.0699 -0.21
141.0698 C11H9+ 1 141.0699 -0.69
143.0493 C10H7O+ 1 143.0491 1.39
144.057 C10H8O+ 1 144.057 0.37
145.0648 C10H9O+ 1 145.0648 -0.08
152.062 C12H8+ 1 152.0621 -0.41
153.0699 C12H9+ 1 153.0699 -0.11
154.0777 C12H10+ 1 154.0777 -0.21
155.0604 C10H7N2+ 1 155.0604 0.36
155.0855 C12H11+ 1 155.0855 -0.37
157.0648 C11H9O+ 1 157.0648 0.06
165.0699 C13H9+ 1 165.0699 0.02
168.0569 C12H8O+ 1 168.057 -0.51
171.0804 C12H11O+ 1 171.0804 -0.13
181.0646 C13H9O+ 1 181.0648 -1.06
182.0727 C13H10O+ 1 182.0726 0.4
183.0805 C13H11O+ 1 183.0804 0.59
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0023 513459 8
56.0496 44967599.5 721
58.0652 50589023.5 812
60.0808 474399.7 7
71.0729 359194.7 5
72.0808 45684396.1 733
74.06 62225928 999
84.0808 5545790.6 89
86.0964 602840.8 9
91.0542 578254.5 9
95.0491 761346.3 12
98.0964 12833850.8 206
100.1121 16568105.2 265
103.0543 598323.3 9
115.0542 11379359.5 182
116.107 22021403 353
117.0699 2654499.3 42
127.0541 1187914.3 19
128.062 8754255.8 140
129.0699 40453804.4 649
141.0698 8423656.8 135
143.0493 1926819.2 30
144.057 1175462.2 18
145.0648 17455733.9 280
152.062 598175.9 9
153.0699 20374451.3 327
154.0777 6837259.4 109
155.0604 8122907.8 130
155.0855 61376566.4 985
157.0648 24327020.6 390
165.0699 21562453.6 346
168.0569 7761824.5 124
171.0804 1405071.2 22
181.0646 544448.4 8
182.0727 1141844.5 18
183.0805 9482601.6 152
//
