ACCESSION: MSBNK-UFZ-WANA0040237762PH
RECORD_TITLE: Verapamil; 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$NAME: Verapamil
CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H38N2O4
CH$EXACT_MASS: 454.283157696
CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC
CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
CH$LINK: CAS
52-53-9
CH$LINK: CHEBI
9948
CH$LINK: KEGG
C07188
CH$LINK: PUBCHEM
CID:2520
CH$LINK: INCHIKEY
SGTNSNPWRIOYBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2425
CH$LINK: COMPTOX
DTXSID9041152
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.741 min
MS$FOCUSED_ION: BASE_PEAK 278.1915
MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9106437
MS$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$SPLASH: splash10-0udi-1900000000-9783402f815025129656
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0332 C3H5O+ 1 57.0335 -4.53
58.065 C3H8N+ 1 58.0651 -1.75
77.0387 C6H5+ 1 77.0386 1.47
78.0466 C6H6+ 1 78.0464 2.75
79.0543 C6H7+ 1 79.0542 1.38
80.0495 C5H6N+ 1 80.0495 0.75
80.0577 CH8N2O2+ 1 80.058 -3.83
81.0698 C6H9+ 1 81.0699 -0.69
84.081 C5H10N+ 1 84.0808 2.39
86.0966 C5H12N+ 1 86.0964 1.98
90.0465 C7H6+ 1 90.0464 1.13
91.0544 C7H7+ 1 91.0542 2.36
92.0622 C7H8+ 1 92.0621 1.58
93.0701 C7H9+ 1 93.0699 2.54
94.0415 C6H6O+ 1 94.0413 1.7
94.0651 C6H8N+ 1 94.0651 0.18
95.0494 C6H7O+ 1 95.0491 2.4
95.0857 C7H11+ 1 95.0855 2.07
96.081 C6H10N+ 1 96.0808 2.06
102.0465 C8H6+ 1 102.0464 1.05
103.0544 C8H7+ 1 103.0542 2.14
104.0577 C3H8N2O2+ 1 104.058 -2.99
104.0623 C8H8+ 1 104.0621 2.49
105.0449 C6H5N2+ 1 105.0447 2.01
105.0701 C8H9+ 1 105.0699 2.17
106.0735 C3H10N2O2+ 1 106.0737 -2.08
107.0493 C7H7O+ 1 107.0491 1.78
108.0572 C7H8O+ 1 108.057 1.97
109.0651 C7H9O+ 1 109.0648 2.72
115.0543 C9H7+ 1 115.0542 0.33
117.07 C9H9+ 1 117.0699 0.91
118.0416 C8H6O+ 1 118.0413 2.33
119.0494 C8H7O+ 1 119.0491 2.05
120.0572 C8H8O+ 1 120.057 2.16
121.065 C8H9O+ 1 121.0648 1.89
122.0685 C3H10N2O3+ 1 122.0686 -0.8
122.0728 C8H10O+ 1 122.0726 1.75
122.0966 C8H12N+ 1 122.0964 1.14
123.0445 C7H7O2+ 1 123.0441 3.97
123.0807 C8H11O+ 1 123.0804 1.73
124.0521 C7H8O2+ 1 124.0519 2.15
131.0494 C9H7O+ 1 131.0491 2.2
132.0572 C9H8O+ 1 132.057 1.96
133.0651 C9H9O+ 1 133.0648 2.4
133.0764 C8H9N2+ 1 133.076 2.95
134.0729 C9H10O+ 1 134.0726 2.16
135.0443 C8H7O2+ 1 135.0441 1.87
135.0805 C9H11O+ 1 135.0804 0.79
136.0517 C8H8O2+ 1 136.0519 -1.17
136.0838 C4H12N2O3+ 1 136.0842 -3.07
137.0599 C8H9O2+ 1 137.0597 1.73
137.0967 C9H13O+ 1 137.0961 4.34
138.0678 C8H10O2+ 1 138.0675 2.16
139.0756 C8H11O2+ 1 139.0754 1.59
146.0606 C9H8NO+ 1 146.06 3.62
146.0729 C10H10O+ 1 146.0726 2.24
149.0601 C9H9O2+ 1 149.0597 2.76
150.0678 C9H10O2+ 1 150.0675 2.13
151.0749 C9H11O2+ 1 151.0754 -2.74
152.083 C9H12O2+ 1 152.0832 -1.13
159.0803 C11H11O+ 1 159.0804 -0.72
160.0757 C10H10NO+ 1 160.0757 -0.12
160.0885 C11H12O+ 1 160.0883 1.38
162.0681 C10H10O2+ 1 162.0675 3.5
164.084 C10H12O2+ 1 164.0832 4.77
165.0913 C10H13O2+ 1 165.091 2.06
166.0947 C5H14N2O4+ 1 166.0948 -0.64
172.0757 C11H10NO+ 1 172.0757 0.28
174.0919 C11H12NO+ 1 174.0913 3.09
176.071 C10H10NO2+ 1 176.0706 2.5
177.0913 C11H13O2+ 1 177.091 1.78
186.0917 C12H12NO+ 1 186.0913 1.69
187.0994 C12H13NO+ 1 187.0992 1.35
188.0707 C11H10NO2+ 1 188.0706 0.75
191.107 C12H15O2+ 1 191.1067 1.7
202.0869 C12H12NO2+ 1 202.0863 3.12
203.0947 C12H13NO2+ 1 203.0941 3.11
218.1179 C13H16NO2+ 1 218.1176 1.81
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
57.0332 2398.2 7
58.065 34137.4 101
77.0387 7765.6 22
78.0466 3441.5 10
79.0543 73666.2 218
80.0495 1358.7 4
80.0577 3061.2 9
81.0698 1980.1 5
84.081 13723.5 40
86.0966 7019.4 20
90.0465 4832.9 14
91.0544 25478.7 75
92.0622 4879.6 14
93.0701 7391.4 21
94.0415 2700.9 7
94.0651 3973.6 11
95.0494 3815.2 11
95.0857 3284.8 9
96.081 4221.5 12
102.0465 1168.5 3
103.0544 74641.8 220
104.0577 4096.5 12
104.0623 17240.4 51
105.0449 9507.9 28
105.0701 154286.3 456
106.0735 9656.5 28
107.0493 49464.5 146
108.0572 4435.9 13
109.0651 6320.6 18
115.0543 2338.1 6
117.07 2697.2 7
118.0416 35679 105
119.0494 36096.8 106
120.0572 40044.4 118
121.065 79509.5 235
122.0685 5449.2 16
122.0728 24764.4 73
122.0966 4452.6 13
123.0445 3676.1 10
123.0807 3559.7 10
124.0521 5704.8 16
131.0494 15966.6 47
132.0572 7313.7 21
133.0651 78403 232
133.0764 8298.4 24
134.0729 147923.7 437
135.0443 112286.9 332
135.0805 31704.6 93
136.0517 9613.1 28
136.0838 2783.3 8
137.0599 16953.8 50
137.0967 2327.2 6
138.0678 13190.7 39
139.0756 4433.4 13
146.0606 1656 4
146.0729 9474.8 28
149.0601 23410.1 69
150.0678 337432.7 999
151.0749 54735.1 162
152.083 9984.6 29
159.0803 1933.5 5
160.0757 1775.5 5
160.0885 3094 9
162.0681 2019.5 5
164.084 3508 10
165.0913 185006.4 547
166.0947 18539.3 54
172.0757 3413.2 10
174.0919 3110.2 9
176.071 9107.6 26
177.0913 13322.6 39
186.0917 1773.7 5
187.0994 5393 15
188.0707 2125.9 6
191.107 6181.8 18
202.0869 6699.3 19
203.0947 4251 12
218.1179 4146.8 12
//
