ACCESSION: MSBNK-Athens_Univ-AU267706
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.2 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 2677
CH$NAME: Bisoprolol
CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H31NO4
CH$EXACT_MASS: 325.2253085
CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
CH$LINK: CAS
66722-44-9
CH$LINK: CHEBI
3127
CH$LINK: KEGG
C06852
CH$LINK: PUBCHEM
CID:2405
CH$LINK: INCHIKEY
VHYCDWMUTMEGQY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2312
CH$LINK: COMPTOX
DTXSID6022682
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.2 eV
AC$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 5.721 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$FOCUSED_ION: BASE_PEAK 326.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
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: splash10-0100-9705000000-b4417b69e8652d687733
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0339 C2H5O+ 1 45.0335 8.52
56.0489 C3H6N+ 1 56.0495 -10.13
57.0523 C2[13]CH6N+ 1 57.0534 -18.86
58.0644 C3H8N+ 1 58.0651 -12.21
72.0802 C4H10N+ 1 72.0808 -7.57
73.0835 C3[13]CH10N+ 1 73.0847 -16.54
74.0595 C3H8NO+ 1 74.06 -7.15
75.0435 C3H7O2+ 1 75.0441 -7.18
75.0629 C2[13]CH8NO+ 1 75.0639 -13.52
79.0535 C6H7+ 1 79.0542 -8.6
84.0803 C5H10N+ 1 84.0808 -6.14
89.038 C7H5+ 1 89.0386 -6.54
91.0542 C7H7+ 1 91.0542 0.19
98.0968 C6H12N+ 1 98.0964 4.1
99.1005 C5[13]CH12N+ 1 99.1003 1.72
100.112 C6H14N+ 1 100.1121 -0.71
105.0703 C8H9+ 1 105.0699 4.33
107.05 C7H7O+ 1 107.0491 7.59
116.108 C6H14NO+ 1 116.107 8.35
117.1108 C5[13]CH14NO+ 1 117.1109 -1.19
119.0491 C8H7O+ 1 119.0491 -0.7
121.0645 C8H9O+ 1 121.0648 -2.67
133.0643 C9H9O+ 1 133.0648 -3.48
134.0669 C8[13]CH9O+ 1 134.0687 -13.72
137.0591 C8H9O2+ 1 137.0597 -4.55
145.0642 C10H9O+ 1 145.0648 -3.82
147.0798 C10H11O+ 1 147.0804 -4.69
148.0832 C9[13]CH11O+ 1 148.0843 -7.63
162.0903 C10H12NO+ 2 162.0913 -6.28
163.0745 C10H11O2+ 1 163.0754 -5
180.1008 C10H14NO2+ 1 180.1019 -5.99
204.1383 C13H18NO+ 2 204.1383 0.04
205.1415 C12[13]CH18NO+ 1 205.1422 -3.6
222.1485 C13H20NO2+ 1 222.1489 -1.53
308.2223 C18H30NO3+ 1 308.222 0.84
326.233 C18H32NO4+ 1 326.2326 1.21
327.2362 C17[13]CH32NO4+ 1 327.2365 -0.99
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
45.0339 9400 13
56.0489 127072 176
57.0523 3688 5
58.0644 16372 22
72.0802 218392 304
73.0835 8344 11
74.0595 596996 831
75.0435 21876 30
75.0629 14800 20
79.0535 3664 5
84.0803 5084 7
89.038 6904 9
91.0542 25760 35
98.0968 118496 165
99.1005 5788 8
100.112 4216 5
105.0703 4768 6
107.05 38408 53
116.108 717436 999
117.1108 37916 52
119.0491 13192 18
121.0645 9604 13
133.0643 41656 58
134.0669 4336 6
137.0591 7064 9
145.0642 26068 36
147.0798 45748 63
148.0832 4684 6
162.0903 31672 44
163.0745 13796 19
180.1008 5932 8
204.1383 33048 46
205.1415 5088 7
222.1485 20356 28
308.2223 7112 9
326.233 554368 771
327.2362 129208 179
//
