ACCESSION: MSBNK-Athens_Univ-AU110803
RECORD_TITLE: Propranolol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.317 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$FOCUSED_ION: BASE_PEAK 325.1719
MS$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: splash10-0a4i-0900000000-ee4c9afd3dac6051fbb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.99
116.1063 C6H14NO+ 1 116.107 -5.55
117.0686 C9H9+ 1 117.0699 -10.99
117.1097 C5[13]CH14NO+ 1 117.1109 -10.54
126.0449 C10H6+ 1 126.0464 -11.94
127.0534 C10H7+ 1 127.0542 -6.23
128.0608 C10H8+ 1 128.0621 -9.88
129.0687 C10H9+ 1 129.0699 -9.18
130.0722 C9[13]CH9+ 1 130.0738 -12.38
141.0685 C11H9+ 1 141.0699 -9.83
142.0724 C10[13]CH9+ 1 142.0738 -9.36
143.0478 C10H7O+ 1 143.0491 -9.36
143.0846 C11H11+ 1 143.0855 -6.51
144.0545 C10H8O+ 1 144.057 -16.96
145.0634 C10H9O+ 1 145.0648 -9.29
146.0664 C9[13]CH9O+ 1 146.0687 -16.03
152.0604 C12H8+ 1 152.0621 -10.56
153.0685 C12H9+ 1 153.0699 -8.88
154.0752 C12H10+ 1 154.0777 -16.25
155.0844 C12H11+ 1 155.0855 -7.05
156.0874 C11[13]CH11+ 1 156.0894 -12.82
157.0635 C11H9O+ 1 157.0648 -8.53
158.0669 C10[13]CH9O+ 1 158.0687 -11.08
159.0684 C9[13]C2H9O+ 1 159.072 -22.93
165.0686 C13H9+ 1 165.0699 -7.64
166.0719 C12[13]CH9+ 1 166.0738 -11.21
167.0748 C12H9N+ 1 167.073 10.94
168.0559 C12H8O+ 1 168.057 -6.55
169.0594 C11[13]CH8O+ 1 169.0609 -8.88
171.0793 C12H11O+ 1 171.0804 -6.4
181.0638 C13H9O+ 1 181.0648 -5.72
182.0705 C13H10O+ 1 182.0726 -11.52
183.0794 C13H11O+ 1 183.0804 -5.52
184.0823 C12[13]CH11O+ 1 184.0843 -10.87
185.086 C11[13]C2H11O+ 1 185.0877 -9.42
218.1161 C13H16NO2+ 1 218.1176 -6.81
219.1202 C12[13]CH16NO2+ 1 219.1215 -5.96
260.1637 C16H22NO2+ 1 260.1645 -3.17
261.166 C15[13]CH22NO2+ 1 261.1684 -9.25
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
115.0537 6660 41
116.1063 16236 102
117.0686 1384 8
117.1097 1568 9
126.0449 964 6
127.0534 4712 29
128.0608 15076 95
129.0687 47480 299
130.0722 5000 31
141.0685 20376 128
142.0724 2720 17
143.0478 8556 53
143.0846 1084 6
144.0545 2608 16
145.0634 36604 230
146.0664 3860 24
152.0604 2344 14
153.0685 33252 209
154.0752 11212 70
155.0844 158504 999
156.0874 18112 114
157.0635 116208 732
158.0669 12560 79
159.0684 804 5
165.0686 48916 308
166.0719 6916 43
167.0748 868 5
168.0559 13748 86
169.0594 2764 17
171.0793 8452 53
181.0638 2460 15
182.0705 3136 19
183.0794 137572 867
184.0823 16864 106
185.086 1552 9
218.1161 6996 44
219.1202 1240 7
260.1637 18976 119
261.166 3812 24
//
