ACCESSION: MSBNK-UFZ-WANA033813D9F1PH
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-01b9-3900000000-6b2c7bf5a0d7eaf80ebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -2.96
58.065 C3H8N+ 1 58.0651 -2.51
60.0807 C3H10N+ 1 60.0808 -1.85
72.0808 C4H10N+ 1 72.0808 -0.1
74.06 C3H8NO+ 1 74.06 -0.11
84.0808 C5H10N+ 1 84.0808 0.45
86.0965 C5H12N+ 1 86.0964 0.46
98.0966 C6H12N+ 1 98.0964 1.3
100.1122 C6H14N+ 1 100.1121 1.25
116.1071 C6H14NO+ 1 116.107 1.09
118.0652 C8H8N+ 1 118.0651 0.27
130.0653 C9H8N+ 1 130.0651 1.33
132.0446 C8H6NO+ 1 132.0444 1.27
132.081 C9H10N+ 1 132.0808 1.43
133.0525 C8H7NO+ 1 133.0522 2.06
134.0602 C8H8NO+ 1 134.06 1.25
144.081 C10H10N+ 1 144.0808 1.47
145.065 C10H9O+ 1 145.0648 1.4
146.0603 C9H8NO+ 1 146.06 1.51
154.0654 C11H8N+ 1 154.0651 2.02
160.076 C10H10NO+ 1 160.0757 1.95
172.0759 C11H10NO+ 1 172.0757 1.27
188.1069 C12H14NO+ 1 188.107 -0.57
207.1129 C11H15N2O2+ 1 207.1128 0.48
249.1602 C14H21N2O2+ 1 249.1598 1.64
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
56.0493 120599.6 68
58.065 115482.2 65
60.0807 8941.6 5
72.0808 427462.2 242
74.06 370920.6 210
84.0808 3498.5 1
86.0965 28621.9 16
98.0966 333721.5 189
100.1122 34961.6 19
116.1071 1761764.1 999
118.0652 45666.3 25
130.0653 20852.7 11
132.0446 24699.3 14
132.081 4592 2
133.0525 5577.8 3
134.0602 266297.7 151
144.081 210455.3 119
145.065 3955.7 2
146.0603 325684.1 184
154.0654 5429.9 3
160.076 35705.1 20
172.0759 561744.4 318
188.1069 2744.5 1
207.1129 18765.9 10
249.1602 216663.8 122
//
