MassBank Record: UF409802



 Pindolol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409802
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-7z00000000-97bebf43acd96bd5cf5b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0807 C4H10N+ 1 72.0808 -0.49 74.06 C3H8NO+ 1 74.06 -0.77 84.0808 C5H10N+ 1 84.0808 0.17 98.0964 C6H12N+ 1 98.0964 -0.36 100.1121 C6H14N+ 1 100.1121 0.16 106.0651 C7H8N+ 1 106.0651 -0.12 116.107 C6H14NO+ 1 116.107 0.06 117.0699 C9H9+ 1 117.0699 0.31 118.0651 C8H8N+ 1 118.0651 -0.02 129.0699 C10H9+ 1 129.0699 0.27 130.0652 C9H8N+ 1 130.0651 0.5 132.0445 C8H6NO+ 1 132.0444 0.75 132.0808 C9H10N+ 1 132.0808 0.1 133.0523 C8H7NO+ 1 133.0522 0.49 134.0601 C8H8NO+ 1 134.06 0.23 143.0731 C10H9N+ 1 143.073 1.33 144.0808 C10H10N+ 1 144.0808 0.34 145.0646 C10H9O+ 1 145.0648 -1.66 146.06 C9H8NO+ 1 146.06 0.01 154.0652 C11H8N+ 1 154.0651 0.33 155.0605 C10H7N2+ 1 155.0604 0.9 157.0525 C10H7NO+ 1 157.0522 1.81 160.0758 C10H10NO+ 1 160.0757 0.52 170.0605 C11H8NO+ 1 170.06 2.8 172.0759 C11H10NO+ 1 172.0757 1.02 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 72.0807 54684.1 251 74.06 159174.4 731 84.0808 4909.1 22 98.0964 28652.7 131 100.1121 38720.6 177 106.0651 35808.8 164 116.107 145038 666 117.0699 59604.9 273 118.0651 145611.8 668 129.0699 2630.9 12 130.0652 16767.3 77 132.0445 23687.7 108 132.0808 15051.1 69 133.0523 17393.5 79 134.0601 217478 999 143.0731 27578.8 126 144.0808 208519 957 145.0646 5827.1 26 146.06 83225.3 382 154.0652 9717 44 155.0605 22268 102 157.0525 5708.1 26 160.0758 7815.1 35 170.0605 4923.5 22 172.0759 33806.5 155 //