ACCESSION: MSBNK-Athens_Univ-AU110805
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.316 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$FOCUSED_ION: BASE_PEAK 325.1717
MS$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: splash10-0fb9-0900000000-4db76a089e4032bff2f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0535 C9H7+ 1 115.0542 -6.69
116.0581 C8[13]CH7+ 1 116.0581 -0.36
117.0689 C9H9+ 1 117.0699 -8.07
126.0455 C10H6+ 1 126.0464 -7.01
127.0532 C10H7+ 1 127.0542 -7.85
128.061 C10H8+ 1 128.0621 -8.13
129.0686 C10H9+ 1 129.0699 -10.08
130.0718 C9[13]CH9+ 1 130.0738 -15.51
131.0475 C9H7O+ 1 131.0491 -12.33
139.053 C11H7+ 1 139.0542 -8.99
140.0609 C11H8+ 1 140.0621 -8.55
141.069 C11H9+ 1 141.0699 -5.92
142.0734 C10[13]CH9+ 1 142.0738 -2.41
143.049 C10H7O+ 1 143.0491 -1.23
143.0823 C11H11+ 1 143.0855 -22.51
144.0557 C10H8O+ 1 144.057 -9.12
145.0636 C10H9O+ 1 145.0648 -8.14
146.0674 C9[13]CH9O+ 1 146.0687 -8.93
151.052 C12H7+ 1 151.0542 -14.71
152.0607 C12H8+ 1 152.0621 -8.97
153.0685 C12H9+ 1 153.0699 -9.03
154.0757 C12H10+ 1 154.0777 -12.72
155.0845 C12H11+ 1 155.0855 -6.73
156.0874 C11[13]CH11+ 1 156.0894 -13.18
157.0638 C11H9O+ 1 157.0648 -6.47
158.067 C10[13]CH9O+ 1 158.0687 -10.67
163.0517 C13H7+ 1 163.0542 -15.52
164.06 C13H8+ 1 164.0621 -12.21
165.0684 C13H9+ 1 165.0699 -8.83
166.072 C12[13]CH9+ 1 166.0738 -10.85
167.0765 C12H9N+ 1 167.073 21.54
168.0557 C12H8O+ 1 168.057 -7.63
170.0688 C12H10O+ 1 170.0726 -22.43
171.0794 C12H11O+ 1 171.0804 -5.99
181.0641 C13H9O+ 1 181.0648 -4.04
182.0721 C13H10O+ 1 182.0726 -2.71
183.0788 C13H11O+ 1 183.0804 -8.73
196.0518 C13H8O2+ 1 196.0519 -0.44
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
115.0535 19520 262
116.0581 2756 37
117.0689 2484 33
126.0455 6364 85
127.0532 32592 437
128.061 74364 999
129.0686 51112 686
130.0718 5464 73
131.0475 600 8
139.053 3260 43
140.0609 2764 37
141.069 7232 97
142.0734 1296 17
143.049 760 10
143.0823 472 6
144.0557 3240 43
145.0636 44688 600
146.0674 5120 68
151.052 592 7
152.0607 15332 205
153.0685 44716 600
154.0757 19728 265
155.0845 25176 338
156.0874 3204 43
157.0638 8724 117
158.067 1436 19
163.0517 796 10
164.06 1764 23
165.0684 33812 454
166.072 4392 59
167.0765 604 8
168.0557 10172 136
170.0688 524 7
171.0794 556 7
181.0641 3136 42
182.0721 2244 30
183.0788 1276 17
196.0518 424 5
//
