ACCESSION: MSBNK-UFZ-WANA0338237762PH
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.051 min
MS$FOCUSED_ION: BASE_PEAK 152.144
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14101574
MS$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$SPLASH: splash10-0600-6900000000-da2d9e3f875d7190ab96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.86
58.0649 C3H8N+ 1 58.0651 -3.32
60.0806 C3H10N+ 1 60.0808 -3.6
72.0807 C4H10N+ 1 72.0808 -0.86
74.06 C3H8NO+ 1 74.06 -0.75
84.0808 C5H10N+ 1 84.0808 -0.06
91.0543 C7H7+ 1 91.0542 0.77
98.0965 C6H12N+ 1 98.0964 0.76
100.1121 C6H14N+ 1 100.1121 0.51
104.0496 C7H6N+ 1 104.0495 0.98
106.0652 C7H8N+ 1 106.0651 0.88
107.0492 C7H7O+ 1 107.0491 0.21
115.0543 C9H7+ 1 115.0542 0.53
116.0495 C8H6N+ 1 116.0495 0.42
116.107 C6H14NO+ 1 116.107 0.51
117.0574 C8H7N+ 1 117.0573 1.07
117.0699 C9H9+ 1 117.0699 0.32
118.0652 C8H8N+ 1 118.0651 0.28
130.0652 C9H8N+ 1 130.0651 0.76
132.0444 C8H6NO+ 1 132.0444 0.13
132.0809 C9H10N+ 1 132.0808 0.76
133.0523 C8H7NO+ 1 133.0522 0.93
134.0601 C8H8NO+ 1 134.06 0.59
143.073 C10H9N+ 1 143.073 0.55
144.0809 C10H10N+ 1 144.0808 0.64
145.0649 C10H9O+ 1 145.0648 0.89
146.0601 C9H8NO+ 1 146.06 0.59
154.0654 C11H8N+ 1 154.0651 1.53
155.0604 C10H7N2+ 1 155.0604 0.35
157.0523 C10H7NO+ 1 157.0522 0.56
160.0758 C10H10NO+ 1 160.0757 0.93
170.0595 C11H8NO+ 1 170.06 -2.95
171.0679 C11H9NO+ 1 171.0679 0.46
172.0758 C11H10NO+ 1 172.0757 0.37
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0493 241124.1 759
58.0649 74306.1 233
60.0806 2215.4 6
72.0807 215990.3 680
74.06 317287.1 999
84.0808 9021.2 28
91.0543 17305.8 54
98.0965 56346.6 177
100.1121 60417.1 190
104.0496 17740.6 55
106.0652 31184.8 98
107.0492 9142.4 28
115.0543 10037 31
116.0495 13107.8 41
116.107 228251.6 718
117.0574 17065 53
117.0699 57388.5 180
118.0652 136977.6 431
130.0652 18513.7 58
132.0444 24458 77
132.0809 17332.6 54
133.0523 16566.2 52
134.0601 239199.8 753
143.073 23045.7 72
144.0809 253550.2 798
145.0649 5206.9 16
146.0601 96549.5 303
154.0654 9194.5 28
155.0604 17639.7 55
157.0523 8032.3 25
160.0758 11567.1 36
170.0595 2203.5 6
171.0679 3633.1 11
172.0758 48019.6 151
//
