ACCESSION: MSBNK-UFZ-WANA033811C9CFPH
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 248.15247788
CH$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
28813-39-0
CH$LINK: CHEBI
8214
CH$LINK: KEGG
D00513
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.883 min
MS$FOCUSED_ION: BASE_PEAK 235.1815
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9462054
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-01ba-2930000000-fe2ba41b16e9dc01dd78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -2.96
58.065 C3H8N+ 1 58.0651 -2.64
60.0806 C3H10N+ 1 60.0808 -2.36
72.0808 C4H10N+ 1 72.0808 -0.1
74.06 C3H8NO+ 1 74.06 0.1
86.0965 C5H12N+ 1 86.0964 1.43
98.0966 C6H12N+ 1 98.0964 1.45
100.1122 C6H14N+ 1 100.1121 1.4
116.1071 C6H14NO+ 1 116.107 1.28
118.0652 C8H8N+ 1 118.0651 0.79
130.0652 C9H8N+ 1 130.0651 0.86
132.0447 C8H6NO+ 1 132.0444 2.08
132.1021 C6H14NO2+ 1 132.1019 1.12
134.0602 C8H8NO+ 1 134.06 1.36
144.081 C10H10N+ 1 144.0808 1.69
146.0602 C9H8NO+ 1 146.06 1.41
154.0654 C11H8N+ 1 154.0651 1.52
160.076 C10H10NO+ 1 160.0757 2.05
172.076 C11H10NO+ 1 172.0757 1.54
176.1071 C11H14NO+ 1 176.107 0.4
188.1072 C12H14NO+ 1 188.107 1.05
190.0867 C11H12NO2+ 1 190.0863 2.31
207.1132 C11H15N2O2+ 1 207.1128 1.73
214.123 C14H16NO+ 1 214.1226 1.91
231.1497 C14H19N2O+ 1 231.1492 2.18
249.1601 C14H21N2O2+ 1 249.1598 1.58
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0493 35656.4 24
58.065 57011.7 39
60.0806 4248 2
72.0808 201665.9 138
74.06 158687 109
86.0965 31292.9 21
98.0966 213994.7 147
100.1122 7253.3 4
116.1071 1454055.1 999
118.0652 21312.1 14
130.0652 8658.3 5
132.0447 7580.5 5
132.1021 3699.7 2
134.0602 108565.8 74
144.081 50155.9 34
146.0602 228001.9 156
154.0654 1753.3 1
160.076 15572.1 10
172.076 466665.9 320
176.1071 3564.1 2
188.1072 1999.4 1
190.0867 1624.1 1
207.1132 36454.8 25
214.123 1957.4 1
231.1497 5412.8 3
249.1601 950538.6 653
//
