ACCESSION: MSBNK-UFZ-UF409801
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 HCD
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$SPLASH: splash10-01b9-2900000000-e773b852c7d4839b531d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0807 C4H10N+ 1 72.0808 -0.8
74.06 C3H8NO+ 1 74.06 -0.46
84.0807 C5H10N+ 1 84.0808 -1.01
86.0965 C5H12N+ 1 86.0964 0.47
98.0964 C6H12N+ 1 98.0964 0.03
100.1121 C6H14N+ 1 100.1121 0.23
106.0653 C7H8N+ 1 106.0651 1.68
116.107 C6H14NO+ 1 116.107 0.12
117.0699 C9H9+ 1 117.0699 0.05
118.0651 C8H8N+ 1 118.0651 -0.14
129.0696 C10H9+ 1 129.0699 -2.09
130.0652 C9H8N+ 1 130.0651 0.74
132.0444 C8H6NO+ 1 132.0444 0.17
132.0808 C9H10N+ 1 132.0808 0.22
133.0522 C8H7NO+ 1 133.0522 -0.2
134.0601 C8H8NO+ 1 134.06 0.23
143.0731 C10H9N+ 1 143.073 1.23
144.0809 C10H10N+ 1 144.0808 0.55
145.0648 C10H9O+ 1 145.0648 0.02
146.0601 C9H8NO+ 1 146.06 0.11
154.0651 C11H8N+ 1 154.0651 -0.16
155.0609 C10H7N2+ 1 155.0604 3.26
157.0528 C10H7NO+ 1 157.0522 3.75
160.0759 C10H10NO+ 1 160.0757 1.1
170.0599 C11H8NO+ 1 170.06 -0.88
172.0758 C11H10NO+ 1 172.0757 0.67
174.0911 C11H12NO+ 1 174.0913 -1.15
207.1131 C11H15N2O2+ 1 207.1128 1.51
249.1599 C14H21N2O2+ 1 249.1598 0.67
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
72.0807 96961.4 142
74.06 162607.6 238
84.0807 2915.8 4
86.0965 5460.5 8
98.0964 107634.3 158
100.1121 19566.3 28
106.0653 2990.7 4
116.107 679868.8 999
117.0699 8546.1 12
118.0651 39488.5 58
129.0696 2520.7 3
130.0652 15654.1 23
132.0444 17709.1 26
132.0808 6240.8 9
133.0522 3322.8 4
134.0601 177794 261
143.0731 2757.2 4
144.0809 173312.6 254
145.0648 3772.3 5
146.0601 183961 270
154.0651 5722.7 8
155.0609 1850.5 2
157.0528 1623.9 2
160.0759 20695.2 30
170.0599 1705.4 2
172.0758 253935.9 373
174.0911 2248 3
207.1131 3186.3 4
249.1599 33754.3 49
//
