ACCESSION: MSBNK-Athens_Univ-AU266306
RECORD_TITLE: Pindolol; LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2663
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$EXACT_MASS: 248.1524779
CH$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
13523-86-9
CH$LINK: CHEBI
8214
CH$LINK: KEGG
C07445
CH$LINK: PUBCHEM
CID:4828
CH$LINK: INCHIKEY
JZQKKSLKJUAGIC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4662
CH$LINK: COMPTOX
DTXSID8023476
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.8-29.7 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.763 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 249.16
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00xs-6930000000-b9907881f4d497d51204
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0491 C3H6N+ 1 56.0495 -6
57.0525 C2[13]CH6N+ 1 57.0534 -15.33
58.0648 C3H8N+ 1 58.0651 -5.17
60.0804 C3H10N+ 1 60.0808 -5.57
65.038 C5H5+ 1 65.0386 -8.64
68.049 C4H6N+ 1 68.0495 -7.3
72.0806 C4H10N+ 1 72.0808 -3.01
73.0839 C3[13]CH10N+ 1 73.0847 -10.82
74.0598 C3H8NO+ 1 74.06 -2.75
75.0636 C2[13]CH8NO+ 1 75.0639 -5.07
84.0805 C5H10N+ 1 84.0808 -3.04
86.0962 C5H12N+ 1 86.0964 -2.1
92.0501 C6H6N+ 1 92.0495 7.09
93.0574 C6H7N+ 1 93.0573 0.76
94.0535 C5H6N2+ 1 94.0525 10.46
95.0608 C5H7N2+ 1 95.0604 4.6
98.0972 C6H12N+ 1 98.0964 7.82
99.1004 C5[13]CH12N+ 1 99.1003 0.29
100.1127 C6H14N+ 1 100.1121 6.52
108.0456 C6H6NO+ 1 108.0444 10.76
116.1084 C6H14NO+ 1 116.107 11.75
117.0571 C8H7N+ 1 117.0573 -1.79
117.0701 C9H9+ 1 117.0699 2.18
117.111 C5[13]CH14NO+ 1 117.1109 1.32
118.0654 C8H8N+ 1 118.0651 2.01
130.0648 C9H8N+ 1 130.0651 -2.49
132.044 C8H6NO+ 1 132.0444 -2.72
132.0804 C9H10N+ 1 132.0808 -2.99
133.0508 C8H7NO+ 1 133.0522 -10.27
134.0596 C8H8NO+ 1 134.06 -3.38
135.0625 C7[13]CH8NO+ 1 135.0639 -10.41
143.0725 C10H9N+ 1 143.073 -3.42
144.0802 C10H10N+ 1 144.0808 -4.12
145.0636 C10H9O+ 1 145.0648 -8.06
145.0834 C9[13]CH10N+ 1 145.0847 -8.76
146.0595 C9H8NO+ 1 146.06 -3.82
147.063 C8[13]CH8NO+ 1 147.0639 -6.65
154.0642 C11H8N+ 1 154.0651 -6.23
156.0106 C9H2NO2+ 1 156.008 16.72
157.0086 C8[13]CH2NO2+ 1 157.0119 -21.26
160.0751 C10H10NO+ 1 160.0757 -3.9
172.0751 C11H10NO+ 1 172.0757 -3.39
173.0787 C10[13]CH10NO+ 1 173.0796 -5.22
176.1065 C11H14NO+ 1 176.107 -2.79
184.086 C13H12O+ 1 184.0883 -12.28
185.0893 C12[13]CH12O+ 1 185.0922 -15.35
207.1126 C11H15N2O2+ 1 207.1128 -1.15
249.16 C14H21N2O2+ 1 249.1598 0.82
250.1629 C13[13]CH21N2O2+ 1 250.1637 -3.08
251.1663 C12[13]C2H21N2O2+ 1 251.167 -2.7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
56.0491 94552 181
57.0525 3516 6
58.0648 60604 116
60.0804 4452 8
65.038 3124 6
68.049 3072 5
72.0806 278576 535
73.0839 9464 18
74.0598 239580 460
75.0636 6496 12
84.0805 2728 5
86.0962 19532 37
92.0501 16780 32
93.0574 2836 5
94.0535 2944 5
95.0608 19344 37
98.0972 109340 210
99.1004 6920 13
100.1127 14080 27
108.0456 18432 35
116.1084 519676 999
117.0571 3064 5
117.0701 5432 10
117.111 28832 55
118.0654 26028 50
130.0648 8544 16
132.044 8664 16
132.0804 3264 6
133.0508 3932 7
134.0596 93856 180
135.0625 7336 14
143.0725 3940 7
144.0802 99296 190
145.0636 2724 5
145.0834 9812 18
146.0595 113416 218
147.063 9476 18
154.0642 3864 7
156.0106 34052 65
157.0086 3564 6
160.0751 12796 24
172.0751 209572 402
173.0787 25672 49
176.1065 2864 5
184.086 22544 43
185.0893 2836 5
207.1126 17204 33
249.16 433396 833
250.1629 69260 133
251.1663 4508 8
//
