ACCESSION: MSBNK-Athens_Univ-AU266303
RECORD_TITLE: Pindolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.808 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$FOCUSED_ION: BASE_PEAK 249.1598
MS$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$SPLASH: splash10-007p-0900000000-099343f7747c61bb6736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -7.63
  116.049 C8H6N+ 1 116.0495 -4.23
  116.1063 C6H14NO+ 1 116.107 -5.63
  117.0567 C8H7N+ 1 117.0573 -5.42
  117.0691 C9H9+ 1 117.0699 -6.93
  117.1097 C5[13]CH14NO+ 1 117.1109 -10.45
  118.0643 C8H8N+ 1 118.0651 -7.34
  119.0678 C7[13]CH8N+ 1 119.069 -10.15
  127.0528 C10H7+ 2 127.0542 -11.39
  128.0617 C10H8+ 1 128.0621 -2.51
  129.0686 C10H9+ 2 129.0699 -9.98
  130.064 C9H8N+ 1 130.0651 -8.97
  131.0678 C8[13]CH8N+ 1 131.069 -9.75
  132.0434 C8H6NO+ 1 132.0444 -7.15
  132.0793 C9H10N+ 1 132.0808 -10.89
  133.0505 C8H7NO+ 1 133.0522 -12.59
  134.059 C8H8NO+ 1 134.06 -7.5
  135.0622 C7[13]CH8NO+ 1 135.0639 -13.06
  142.0645 C10H8N+ 1 142.0651 -4.33
  143.0714 C10H9N+ 1 143.073 -10.5
  144.0799 C10H10N+ 1 144.0808 -6.25
  145.0636 C10H9O+ 1 145.0648 -8.54
  145.0828 C9[13]CH10N+ 1 145.0847 -13.25
  146.0588 C9H8NO+ 1 146.06 -8.52
  147.062 C8[13]CH8NO+ 1 147.0639 -13.07
  154.0637 C11H8N+ 1 154.0651 -9.46
  155.0591 C10H7N2+ 1 155.0604 -8.5
  156.0097 C9H2NO2+ 1 156.008 10.89
  157.0504 C10H7NO+ 1 157.0522 -11.71
  160.0741 C10H10NO+ 1 160.0757 -9.63
  161.0772 C9[13]CH10NO+ 1 161.0796 -14.69
  167.059 C11H7N2+ 1 167.0604 -8.08
  170.059 C11H8NO+ 1 170.06 -6.01
  171.0665 C11H9NO+ 1 171.0679 -8.09
  172.0746 C11H10NO+ 1 172.0757 -6.56
  173.0776 C10[13]CH10NO+ 1 173.0796 -11.35
  174.0848 C9[13]C2H10NO+ 1 174.0829 10.59
  176.1061 C11H14NO+ 1 176.107 -4.85
  184.0852 C13H12O+ 1 184.0883 -16.58
  185.0877 C12[13]CH12O+ 1 185.0922 -24.1
  207.1115 C11H15N2O2+ 1 207.1128 -6.25
  249.1587 C14H21N2O2+ 1 249.1598 -4.24
  250.1619 C13[13]CH21N2O2+ 1 250.1637 -7.18
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  115.0533 5696 26
  116.049 8228 38
  116.1063 57868 270
  117.0567 8612 40
  117.0691 11384 53
  117.1097 4032 18
  118.0643 29936 140
  119.0678 2156 10
  127.0528 1908 8
  128.0617 1424 6
  129.0686 3224 15
  130.064 15824 74
  131.0678 1792 8
  132.0434 15780 73
  132.0793 8928 41
  133.0505 9224 43
  134.059 152392 713
  135.0622 14308 66
  142.0645 2304 10
  143.0714 13672 63
  144.0799 213496 999
  145.0636 7632 35
  145.0828 23024 107
  146.0588 127536 596
  147.062 11400 53
  154.0637 7628 35
  155.0591 5764 26
  156.0097 7560 35
  157.0504 4056 18
  160.0741 17828 83
  161.0772 1888 8
  167.059 1076 5
  170.059 4052 18
  171.0665 3020 14
  172.0746 177028 828
  173.0776 19048 89
  174.0848 1272 5
  176.1061 1512 7
  184.0852 9252 43
  185.0877 1820 8
  207.1115 1860 8
  249.1587 14204 66
  250.1619 2752 12
//