ACCESSION: MSBNK-Athens_Univ-AU266302
RECORD_TITLE: Pindolol; LC-ESI-QTOF; MS2; CE: 20 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 2663
CH$NAME: Pindolol
CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N2O2
CH$EXACT_MASS: 248.1524779
CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2
CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
CH$LINK: CAS
13523-86-9
CH$LINK: CHEBI
8214
CH$LINK: KEGG
C07445
CH$LINK: PUBCHEM
CID:4828
CH$LINK: INCHIKEY
JZQKKSLKJUAGIC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4662
CH$LINK: COMPTOX
DTXSID8023476
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 3.784 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$FOCUSED_ION: BASE_PEAK 249.1596
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598
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: splash10-0002-0890000000-f07b0485c4143cfd95a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.1066 C6H14NO+ 1 116.107 -3.12
117.1096 C5[13]CH14NO+ 1 117.1109 -11.17
118.0644 C8H8N+ 1 118.0651 -6.18
130.0642 C9H8N+ 1 130.0651 -6.84
132.0434 C8H6NO+ 1 132.0444 -7.15
134.0591 C8H8NO+ 1 134.06 -6.86
135.0621 C7[13]CH8NO+ 1 135.0639 -13.76
144.08 C10H10N+ 1 144.0808 -5.44
145.0839 C9[13]CH10N+ 1 145.0847 -5.42
146.0592 C9H8NO+ 1 146.06 -6.02
147.0621 C8[13]CH8NO+ 1 147.0639 -12.32
156.0104 C9H2NO2+ 1 156.008 15.06
157.0076 C13H+ 1 157.0073 2.32
160.0745 C10H10NO+ 1 160.0757 -7.33
172.0749 C11H10NO+ 1 172.0757 -4.39
173.078 C10[13]CH10NO+ 1 173.0796 -9.4
184.0859 C13H12O+ 1 184.0883 -12.82
207.112 C11H15N2O2+ 1 207.1128 -4.12
249.1596 C14H21N2O2+ 1 249.1598 -0.54
250.1625 C13[13]CH21N2O2+ 1 250.1637 -4.66
251.1651 C12[13]C2H21N2O2+ 1 251.167 -7.49
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.1066 230632 204
117.1096 16552 14
118.0644 13676 12
130.0642 9228 8
132.0434 7052 6
134.0591 85552 75
135.0621 7320 6
144.08 79764 70
145.0839 7156 6
146.0592 194532 172
147.0621 16348 14
156.0104 58136 51
157.0076 5912 5
160.0745 15280 13
172.0749 453336 401
173.078 48744 43
184.0859 28088 24
207.112 31992 28
249.1596 1127864 999
250.1625 131184 116
251.1651 11844 10
//
