ACCESSION: MSBNK-UFZ-WANA0338213166PH
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-00xr-5900000000-b685f6eed32e92468061
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.59
58.0649 C3H8N+ 1 58.0651 -3.06
60.0806 C3H10N+ 1 60.0808 -3.22
72.0807 C4H10N+ 1 72.0808 -0.65
74.06 C3H8NO+ 1 74.06 -0.54
84.0808 C5H10N+ 1 84.0808 0.03
86.0964 C5H12N+ 1 86.0964 0.12
91.0544 C7H7+ 1 91.0542 1.36
98.0965 C6H12N+ 1 98.0964 0.76
100.1121 C6H14N+ 1 100.1121 0.66
104.0495 C7H6N+ 1 104.0495 0.24
106.0653 C7H8N+ 1 106.0651 1.31
115.0546 C9H7+ 1 115.0542 3.24
116.1071 C6H14NO+ 1 116.107 0.71
117.0574 C8H7N+ 1 117.0573 1.2
117.0699 C9H9+ 1 117.0699 0.26
118.0652 C8H8N+ 1 118.0651 0.34
130.0653 C9H8N+ 1 130.0651 1.23
132.0445 C8H6NO+ 1 132.0444 1.05
132.0809 C9H10N+ 1 132.0808 0.76
133.0524 C8H7NO+ 1 133.0522 1.05
134.0602 C8H8NO+ 1 134.06 0.93
143.0731 C10H9N+ 1 143.073 1.29
144.0809 C10H10N+ 1 144.0808 0.96
145.0648 C10H9O+ 1 145.0648 0.36
146.0602 C9H8NO+ 1 146.06 0.8
154.0653 C11H8N+ 1 154.0651 0.84
155.0605 C10H7N2+ 1 155.0604 0.84
157.052 C10H7NO+ 1 157.0522 -1.48
160.0758 C10H10NO+ 1 160.0757 0.64
170.0596 C11H8NO+ 1 170.06 -2.59
171.068 C11H9NO+ 1 171.0679 0.82
172.0758 C11H10NO+ 1 172.0757 0.81
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.0493 242441.8 435
58.0649 87340.7 156
60.0806 3034.6 5
72.0807 326883.7 586
74.06 450234.9 807
84.0808 8913.2 15
86.0964 7564.7 13
91.0544 3389.6 6
98.0965 130013.7 233
100.1121 68269.4 122
104.0495 6934 12
106.0653 17954.5 32
115.0546 3630.7 6
116.1071 556768.6 999
117.0574 8060.6 14
117.0699 43084.9 77
118.0652 119244.9 213
130.0653 26880.4 48
132.0445 29221.6 52
132.0809 20254.5 36
133.0524 11777.2 21
134.0602 292172.1 524
143.0731 14269.1 25
144.0809 338175.4 606
145.0648 7825.6 14
146.0602 179967.4 322
154.0653 11007.4 19
155.0605 11626.3 20
157.052 4939 8
160.0758 22060.5 39
170.0596 3596.5 6
171.068 4320.2 7
172.0758 141066.3 253
//
