ACCESSION: MSBNK-Athens_Univ-AU110804
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1108
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$EXACT_MASS: 259.1572289
CH$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$LINK: CHEMSPIDER
4777
CH$LINK: COMPTOX
DTXSID6023525
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.318 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 325.1721
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a6r-0900000000-e09929b3b593636c4a94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0536 C9H7+ 1 115.0542 -5.18
116.058 C8[13]CH7+ 1 116.0581 -1.5
116.1065 C6H14NO+ 1 116.107 -4.58
117.0692 C9H9+ 1 117.0699 -5.63
118.0735 C8[13]CH9+ 1 118.0738 -2.11
126.046 C10H6+ 1 126.0464 -3.18
127.0534 C10H7+ 1 127.0542 -6.8
128.0611 C10H8+ 1 128.0621 -7.21
129.0688 C10H9+ 1 129.0699 -8.04
130.0726 C9[13]CH9+ 1 130.0738 -9.07
139.0535 C11H7+ 1 139.0542 -5.17
140.0611 C11H8+ 1 140.0621 -6.6
141.0689 C11H9+ 1 141.0699 -7.24
142.0734 C10[13]CH9+ 1 142.0738 -2.48
143.0482 C10H7O+ 1 143.0491 -6.49
143.0842 C11H11+ 1 143.0855 -9.11
144.0555 C10H8O+ 1 144.057 -10.12
145.0638 C10H9O+ 1 145.0648 -6.75
146.0671 C9[13]CH9O+ 1 146.0687 -10.59
152.0608 C12H8+ 1 152.0621 -7.97
153.0688 C12H9+ 1 153.0699 -7.2
154.0759 C12H10+ 1 154.0777 -11.8
155.0843 C12H11+ 1 155.0855 -7.8
156.0877 C11[13]CH11+ 1 156.0894 -10.94
157.0636 C11H9O+ 1 157.0648 -7.5
158.0673 C10[13]CH9O+ 1 158.0687 -8.64
164.062 C13H8+ 1 164.0621 -0.1
165.0687 C13H9+ 1 165.0699 -7.28
166.0724 C12[13]CH9+ 1 166.0738 -8.39
167.0751 C12H9N+ 1 167.073 12.65
168.0559 C12H8O+ 1 168.057 -6.62
169.0602 C11[13]CH8O+ 1 169.0609 -4.08
171.0794 C12H11O+ 1 171.0804 -6.11
181.0635 C13H9O+ 1 181.0648 -7.23
182.0711 C13H10O+ 1 182.0726 -8.23
183.079 C13H11O+ 1 183.0804 -7.75
184.0828 C12[13]CH11O+ 1 184.0843 -8.32
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
115.0536 14932 148
116.058 2004 19
116.1065 2428 24
117.0692 3952 39
118.0735 516 5
126.046 2968 29
127.0534 17256 171
128.0611 40072 398
129.0688 73780 734
130.0726 6636 66
139.0535 1240 12
140.0611 1496 14
141.0689 12644 125
142.0734 1900 18
143.0482 3260 32
143.0842 1100 10
144.0555 5008 49
145.0638 44092 438
146.0671 4004 39
152.0608 6960 69
153.0688 48196 479
154.0759 24780 246
155.0843 100412 999
156.0877 12748 126
157.0636 47996 477
158.0673 5160 51
164.062 860 8
165.0687 47308 470
166.0724 7328 72
167.0751 792 7
168.0559 15372 152
169.0602 2492 24
171.0794 2616 26
181.0635 2904 28
182.0711 4020 39
183.079 13656 135
184.0828 1840 18
//
