ACCESSION: MSBNK-UFZ-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-01ba-0920000000-9c68ad2e49235b630737
PK$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
//