ACCESSION: MSBNK-UFZ-WANA033825AF82PH
RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-060r-5900000000-c862f5505b02179e216d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.66
58.0649 C3H8N+ 1 58.0651 -3.13
72.0807 C4H10N+ 1 72.0808 -0.54
74.06 C3H8NO+ 1 74.06 -0.54
84.0808 C5H10N+ 1 84.0808 0.66
86.0963 C5H12N+ 1 86.0964 -1.39
91.0543 C7H7+ 1 91.0542 0.61
98.0965 C6H12N+ 1 98.0964 0.53
100.1122 C6H14N+ 1 100.1121 0.89
104.0496 C7H6N+ 1 104.0495 1.12
106.0652 C7H8N+ 1 106.0651 0.95
107.0492 C7H7O+ 1 107.0491 0.71
115.0543 C9H7+ 1 115.0542 0.86
116.0495 C8H6N+ 1 116.0495 0.55
116.1071 C6H14NO+ 1 116.107 0.77
117.0574 C8H7N+ 1 117.0573 0.8
117.07 C9H9+ 1 117.0699 0.65
118.0652 C8H8N+ 1 118.0651 0.54
129.0702 C10H9+ 1 129.0699 2.52
130.0652 C9H8N+ 1 130.0651 0.53
132.0445 C8H6NO+ 1 132.0444 1.17
132.081 C9H10N+ 1 132.0808 1.68
133.0524 C8H7NO+ 1 133.0522 1.05
134.0602 C8H8NO+ 1 134.06 0.82
143.0731 C10H9N+ 1 143.073 1.29
144.0809 C10H10N+ 1 144.0808 0.86
145.0649 C10H9O+ 1 145.0648 0.78
146.0602 C9H8NO+ 1 146.06 0.9
154.0652 C11H8N+ 1 154.0651 0.44
155.0605 C10H7N2+ 1 155.0604 0.55
157.0524 C10H7NO+ 1 157.0522 1.24
160.0757 C10H10NO+ 1 160.0757 -0.22
170.0601 C11H8NO+ 1 170.06 0.1
172.0758 C11H10NO+ 1 172.0757 0.64
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0493 179441.7 922
58.0649 59052.9 303
72.0807 121591.4 624
74.06 194427.5 999
84.0808 8054.9 41
86.0963 1735.3 8
91.0543 30604.6 157
98.0965 18226.8 93
100.1122 39600.4 203
104.0496 23878 122
106.0652 43159 221
107.0492 13784.5 70
115.0543 17053.1 87
116.0495 23475.3 120
116.1071 85003.8 436
117.0574 30698.1 157
117.07 55776.4 286
118.0652 120483 619
129.0702 2110.3 10
130.0652 13993.3 71
132.0445 16460.7 84
132.081 11435.2 58
133.0524 16009.9 82
134.0602 165452.7 850
143.0731 30007.2 154
144.0809 141755.7 728
145.0649 5979.3 30
146.0602 44515.6 228
154.0652 6105.4 31
155.0605 19499.2 100
157.0524 4515 23
160.0757 4193.6 21
170.0601 2969.2 15
172.0758 12173.8 62
//
