ACCESSION: MSBNK-Athens_Univ-AU266305
RECORD_TITLE: Pindolol; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.807 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$FOCUSED_ION: BASE_PEAK 249.1599
MS$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$SPLASH: splash10-015c-0900000000-016cefbefb378abd7dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.74
  116.049 C8H6N+ 1 116.0495 -4.04
  117.0565 C8H7N+ 1 117.0573 -6.69
  117.0685 C9H9+ 2 117.0699 -11.36
  118.0641 C8H8N+ 1 118.0651 -9.04
  119.0668 C7[13]CH8N+ 1 119.069 -18.74
  126.0452 C10H6+ 2 126.0464 -9.45
  127.0533 C10H7+ 2 127.0542 -7.56
  128.049 C9H6N+ 1 128.0495 -3.73
  128.0601 C10H8+ 2 128.0621 -14.97
  129.056 C9H7N+ 1 129.0573 -10.05
  130.0641 C9H8N+ 1 130.0651 -7.66
  131.0356 C8H5NO+ 1 131.0366 -7.49
  131.0476 C9H7O+ 1 131.0491 -11.78
  131.0692 C8[13]CH8N+ 1 131.069 1.16
  132.0435 C8H6NO+ 1 132.0444 -7.11
  132.0797 C9H10N+ 1 132.0808 -8.01
  133.051 C8H7NO+ 1 133.0522 -8.95
  134.0588 C8H8NO+ 1 134.06 -9.25
  135.0615 C7[13]CH8NO+ 1 135.0639 -17.91
  140.0486 C10H6N+ 1 140.0495 -6.31
  141.0568 C10H7N+ 1 141.0573 -3.83
  142.064 C10H8N+ 1 142.0651 -8.02
  143.0717 C10H9N+ 1 143.073 -9.05
  144.0551 C10H8O+ 1 144.057 -13.2
  144.0794 C10H10N+ 1 144.0808 -9.4
  145.0636 C10H9O+ 1 145.0648 -7.89
  145.0828 C9[13]CH10N+ 1 145.0847 -12.87
  146.059 C9H8NO+ 1 146.06 -7.22
  147.0618 C8[13]CH8NO+ 1 147.0639 -14.49
  153.0558 C11H7N+ 1 153.0573 -9.54
  154.0637 C11H8N+ 1 154.0651 -9.37
  155.0593 C10H7N2+ 1 155.0604 -7.04
  156.0641 C9[13]CH7N2+ 1 156.0643 -1.45
  157.0512 C10H7NO+ 1 157.0522 -6.76
  157.0724 C10H9N2+ 1 157.076 -22.88
  158.054 C9[13]CH7NO+ 1 158.0561 -13.61
  159.0666 C10H9NO+ 1 159.0679 -7.7
  160.0748 C10H10NO+ 1 160.0757 -5.63
  161.0472 C9H7NO2+ 1 161.0471 0.53
  167.0591 C11H7N2+ 1 167.0604 -7.9
  168.0671 C11H8N2+ 1 168.0682 -6.74
  170.0579 C11H8NO+ 1 170.06 -12.44
  171.0654 C11H9NO+ 1 171.0679 -14.33
  172.0745 C11H10NO+ 1 172.0757 -7.05
  173.0769 C10[13]CH10NO+ 1 173.0796 -15.83
  183.0786 C13H11O+ 1 183.0804 -9.79
  184.086 C13H12O+ 1 184.0883 -12.36
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  115.0535 14768 378
  116.049 18628 477
  117.0565 26168 670
  117.0685 8800 225
  118.0641 16980 435
  119.0668 1576 40
  126.0452 996 25
  127.0533 5060 129
  128.049 2320 59
  128.0601 2088 53
  129.056 2644 67
  130.0641 6540 167
  131.0356 724 18
  131.0476 428 10
  131.0692 816 20
  132.0435 4504 115
  132.0797 2404 61
  133.051 13332 341
  134.0588 38984 999
  135.0615 4128 105
  140.0486 568 14
  141.0568 1108 28
  142.064 6636 170
  143.0717 32712 838
  144.0551 5032 128
  144.0794 34852 893
  145.0636 6304 161
  145.0828 4348 111
  146.059 7432 190
  147.0618 800 20
  153.0558 420 10
  154.0637 5296 135
  155.0593 7096 181
  156.0641 1140 29
  157.0512 3012 77
  157.0724 428 10
  158.054 492 12
  159.0666 532 13
  160.0748 1412 36
  161.0472 464 11
  167.0591 832 21
  168.0671 552 14
  170.0579 3812 97
  171.0654 1456 37
  172.0745 2516 64
  173.0769 396 10
  183.0786 560 14
  184.086 544 13
//