ACCESSION: MSBNK-Athens_Univ-AU266304
RECORD_TITLE: Pindolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.810 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$FOCUSED_ION: BASE_PEAK 249.1602
MS$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$SPLASH: splash10-00l6-0900000000-f21fd9e3632a1716b807
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.8
  116.0492 C8H6N+ 1 116.0495 -2.61
  116.1065 C6H14NO+ 1 116.107 -3.86
  117.0567 C8H7N+ 1 117.0573 -5.2
  117.0692 C9H9+ 1 117.0699 -5.76
  118.0645 C8H8N+ 1 118.0651 -5.28
  119.0675 C7[13]CH8N+ 1 119.069 -12.55
  127.0533 C10H7+ 2 127.0542 -7.54
  128.0495 C9H6N+ 1 128.0495 0.02
  128.0608 C10H8+ 2 128.0621 -10.01
  129.0562 C9H7N+ 1 129.0573 -8.83
  129.0669 C5H9N2O2+ 2 129.0659 8.26
  130.0639 C9H8N+ 1 130.0651 -9.1
  131.0476 C9H7O+ 1 131.0491 -12.03
  131.0695 C8[13]CH8N+ 1 131.069 3.31
  132.0435 C8H6NO+ 1 132.0444 -6.43
  132.0797 C9H10N+ 1 132.0808 -8.07
  133.0509 C8H7NO+ 1 133.0522 -9.95
  133.0827 C8[13]CH10N+ 1 133.0847 -14.5
  134.0592 C8H8NO+ 1 134.06 -6.46
  135.0623 C7[13]CH8NO+ 1 135.0639 -11.83
  136.0652 C7H8N2O+ 1 136.0631 15.35
  141.0567 C10H7N+ 1 141.0573 -4.32
  142.0644 C10H8N+ 1 142.0651 -5.19
  143.0719 C10H9N+ 1 143.073 -7.07
  144.0799 C10H10N+ 1 144.0808 -6.07
  145.0637 C10H9O+ 1 145.0648 -7.54
  145.0833 C9[13]CH10N+ 1 145.0847 -9.58
  146.0591 C9H8NO+ 1 146.06 -6.6
  147.0623 C8[13]CH8NO+ 1 147.0639 -11.1
  154.0638 C11H8N+ 1 154.0651 -8.91
  155.0595 C10H7N2+ 1 155.0604 -5.32
  156.0636 C9[13]CH7N2+ 1 156.0643 -4.55
  157.0508 C10H7NO+ 1 157.0522 -9.18
  158.0581 C10H8NO+ 1 158.06 -11.97
  159.0655 C10H9NO+ 1 159.0679 -14.7
  160.0743 C10H10NO+ 1 160.0757 -8.46
  161.0777 C9[13]CH10NO+ 1 161.0796 -11.88
  167.0601 C11H7N2+ 1 167.0604 -1.35
  170.0587 C11H8NO+ 1 170.06 -8.17
  171.0666 C11H9NO+ 1 171.0679 -7.2
  172.0747 C11H10NO+ 1 172.0757 -5.61
  173.0782 C10[13]CH10NO+ 1 173.0796 -8.29
  183.0786 C13H11O+ 1 183.0804 -9.84
  184.0859 C13H12O+ 1 184.0883 -12.97
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  115.0537 13116 109
  116.0492 17600 146
  116.1065 8532 71
  117.0567 20652 171
  117.0692 15636 130
  118.0645 31304 260
  119.0675 3608 30
  127.0533 4388 36
  128.0495 1776 14
  128.0608 2228 18
  129.0562 2712 22
  129.0669 1392 11
  130.0639 11132 92
  131.0476 744 6
  131.0695 1220 10
  132.0435 10896 90
  132.0797 7928 65
  133.0509 12424 103
  133.0827 760 6
  134.0592 100012 832
  135.0623 8716 72
  136.0652 984 8
  141.0567 612 5
  142.0644 4644 38
  143.0719 29688 247
  144.0799 120028 999
  145.0637 8928 74
  145.0833 14684 122
  146.0591 38384 319
  147.0623 3728 31
  154.0638 6700 55
  155.0595 10296 85
  156.0636 1832 15
  157.0508 4776 39
  158.0581 1008 8
  159.0655 688 5
  160.0743 5640 46
  161.0777 804 6
  167.0601 1736 14
  170.0587 4444 36
  171.0666 3336 27
  172.0747 20628 171
  173.0782 3412 28
  183.0786 728 6
  184.0859 3036 25
//