MassBank Record: UF409803



 Pindolol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409803
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 35; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 4662
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (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: splash10-1z70000000-9c68ad2e49235b630737 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0492 C3H6N+ 1 56.0495 -4.54 72.0809 C4H10N+ 1 72.0808 2.27 74.06 C3H8NO+ 1 74.06 -0.56 86.0965 C5H12N+ 1 86.0964 0.65 98.0965 C6H12N+ 1 98.0964 0.5 114.0912 C6H12NO+ 1 114.0913 -1.04 116.107 C6H14NO+ 1 116.107 0.45 118.0652 C8H8N+ 1 118.0651 0.37 130.0653 C9H8N+ 1 130.0651 1.21 132.102 C6H14NO2+ 1 132.1019 0.48 134.0602 C8H8NO+ 1 134.06 0.91 144.081 C10H10N+ 1 144.0808 1.71 146.0601 C9H8NO+ 1 146.06 0.53 160.0757 C10H10NO+ 1 160.0757 -0.05 164.0713 C9H10NO2+ 1 164.0706 4.53 172.0759 C11H10NO+ 1 172.0757 1.11 176.1073 C11H14NO+ 1 176.107 1.67 190.0864 C11H12NO2+ 1 190.0863 0.72 207.113 C11H15N2O2+ 1 207.1128 1 214.1228 C14H16NO+ 1 214.1226 0.57 231.1496 C14H19N2O+ 1 231.1492 1.6 249.1599 C14H21N2O2+ 1 249.1598 0.67 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 56.0492 3550.8 2 72.0809 3487 2 74.06 15778.2 9 86.0965 28849.3 16 98.0965 69702.3 40 114.0912 3813.5 2 116.107 1699243.4 999 118.0652 39562.4 23 130.0653 12208.7 7 132.102 20759.1 12 134.0602 28572.6 16 144.081 32379.4 19 146.0601 357075 209 160.0757 6697.3 3 164.0713 5517.3 3 172.0759 941431.5 553 176.1073 5743.5 3 190.0864 11776.5 6 207.113 48390.7 28 214.1228 3894.5 2 231.1496 33300.5 19 249.1599 633782.8 372 //