ACCESSION: MSBNK-UFZ-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
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 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$SPLASH: splash10-01c3-1900000000-97bebf43acd96bd5cf5b
PK$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
//
