ACCESSION: MSBNK-Eawag-EQ017103
RECORD_TITLE: Propranolol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-0avi-7900000000-073897b09869caa5bcdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.68
58.0652 C3H8N+ 1 58.0651 1.28
60.0808 C3H10N+ 1 60.0808 0.74
72.0808 C4H10N+ 1 72.0808 -0.22
74.06 C3H8NO+ 1 74.06 -0.14
84.0807 C5H10N+ 1 84.0808 -0.43
86.0965 C5H12N+ 1 86.0964 0.28
90.055 C3H8NO2+ 1 90.055 0.94
91.0542 C7H7+ 1 91.0542 -0.84
98.0964 C6H12N+ 1 98.0964 -0.06
100.112 C6H14N+ 1 100.1121 -0.26
102.0913 C5H12NO+ 1 102.0913 -0.79
115.0541 C9H7+ 1 115.0542 -1.54
116.1069 C6H14NO+ 1 116.107 -0.43
128.062 C10H8+ 1 128.0621 -0.64
129.0699 C10H9+ 1 129.0699 -0.05
132.1021 C6H14NO2+ 1 132.1019 1.63
141.0697 C11H9+ 1 141.0699 -1.04
143.0493 C10H7O+ 1 143.0491 1.11
145.0648 C10H9O+ 1 145.0648 -0.22
153.0699 C12H9+ 1 153.0699 -0.11
154.0776 C12H10+ 1 154.0777 -0.66
155.0855 C12H11+ 1 155.0855 -0.3
157.0648 C11H9O+ 1 157.0648 -0.14
165.0699 C13H9+ 1 165.0699 -0.04
168.0568 C12H8O+ 1 168.057 -1.11
171.0799 C12H11O+ 1 171.0804 -2.87
181.0645 C13H9O+ 1 181.0648 -1.39
182.0726 C13H10O+ 1 182.0726 0.02
183.0805 C13H11O+ 1 183.0804 0.05
185.0966 C13H13O+ 1 185.0961 2.86
218.1175 C13H16NO2+ 1 218.1176 -0.21
242.1539 C16H20NO+ 1 242.1539 -0.13
260.1644 C16H22NO2+ 1 260.1645 -0.44
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0496 25938544.8 204
58.0652 54392828.3 428
60.0808 3271346.8 25
72.0808 82851821.6 652
74.06 99484422.5 783
84.0807 3581478.8 28
86.0965 9463196.7 74
90.055 583829.5 4
91.0542 307074.7 2
98.0964 60144272.6 473
100.112 11275187.7 88
102.0913 435623.4 3
115.0541 2185732.7 17
116.1069 126819068.5 999
128.062 1007890.3 7
129.0699 9704410.6 76
132.1021 727195.5 5
141.0697 10315724.5 81
143.0493 2996437.8 23
145.0648 9855167.7 77
153.0699 5895560.2 46
154.0776 416551.3 3
155.0855 53023251.8 417
157.0648 60026718.3 472
165.0699 15301901.1 120
168.0568 3703999.8 29
171.0799 2725436.5 21
181.0645 631035.9 4
182.0726 358488.6 2
183.0805 95610457.5 753
185.0966 312333.5 2
218.1175 6659332.1 52
242.1539 316102.1 2
260.1644 33272245.1 262
//
