ACCESSION: MSBNK-UFZ-UF409804
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4098

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$EXACT_MASS: 248.1525
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.015 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1328
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-01b9-0900000000-e0edd57b20d4dcecb440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.97
  72.0808 C4H10N+ 1 72.0808 0.26
  74.06 C3H8NO+ 1 74.06 -0.77
  86.0965 C5H12N+ 1 86.0964 0.65
  98.0965 C6H12N+ 1 98.0964 0.34
  114.0911 C6H12NO+ 1 114.0913 -1.97
  116.107 C6H14NO+ 1 116.107 -0.07
  117.0698 C9H9+ 1 117.0699 -0.67
  118.0651 C8H8N+ 1 118.0651 0.05
  130.0651 C9H8N+ 1 130.0651 0.15
  132.102 C6H14NO2+ 1 132.1019 0.94
  134.0601 C8H8NO+ 1 134.06 0.57
  144.0809 C10H10N+ 1 144.0808 0.97
  146.06 C9H8NO+ 1 146.06 0.01
  160.0758 C10H10NO+ 1 160.0757 0.43
  164.0711 C9H10NO2+ 1 164.0706 3.22
  172.0758 C11H10NO+ 1 172.0757 0.67
  174.0912 C11H12NO+ 1 174.0913 -0.53
  176.1069 C11H14NO+ 1 176.107 -0.33
  190.0861 C11H12NO2+ 1 190.0863 -0.65
  207.1129 C11H15N2O2+ 1 207.1128 0.48
  214.1232 C14H16NO+ 1 214.1226 2.43
  231.1494 C14H19N2O+ 1 231.1492 0.94
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  56.0495 3898.2 1
  72.0808 3419.2 1
  74.06 13909.2 7
  86.0965 30956.3 15
  98.0965 75333.4 38
  114.0911 5541.9 2
  116.107 1960065.1 999
  117.0698 2366.4 1
  118.0651 44857.9 22
  130.0651 18895.8 9
  132.102 19862.7 10
  134.0601 33237 16
  144.0809 45618.9 23
  146.06 431855.5 220
  160.0758 6590 3
  164.0711 4200.5 2
  172.0758 1106782.2 564
  174.0912 6329.2 3
  176.1069 7774.7 3
  190.0861 12796 6
  207.1129 58471.3 29
  214.1232 4341.4 2
  231.1494 35614.1 18
//