ACCESSION: MSBNK-UFZ-WANA0040213166PH
RECORD_TITLE: Verapamil; 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$NAME: Verapamil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0uxr-0900000000-357511bf771c6ab8a798
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0334 C3H5O+ 1 57.0335 -2.32
58.065 C3H8N+ 1 58.0651 -2.34
77.0387 C6H5+ 1 77.0386 1.67
79.0543 C6H7+ 1 79.0542 0.8
80.0498 C5H6N+ 1 80.0495 3.99
80.0577 CH8N2O2+ 1 80.058 -4.69
84.0809 C5H10N+ 1 84.0808 1.03
86.0965 C5H12N+ 1 86.0964 0.38
90.0465 C7H6+ 1 90.0464 1.13
91.0544 C7H7+ 1 91.0542 1.44
92.0622 C7H8+ 1 92.0621 1.91
93.0699 C7H9+ 1 93.0699 0.49
94.0654 C6H8N+ 1 94.0651 3.02
95.0856 C7H11+ 1 95.0855 1.19
96.0809 C6H10N+ 1 96.0808 1.67
103.0544 C8H7+ 1 103.0542 1.55
104.0579 C3H8N2O2+ 1 104.058 -1.08
104.0622 C8H8+ 1 104.0621 1.24
105.0701 C8H9+ 1 105.0699 1.74
106.0734 C3H10N2O2+ 1 106.0737 -2.94
107.0493 C7H7O+ 1 107.0491 1.21
108.0571 C7H8O+ 1 108.057 1.48
109.065 C7H9O+ 1 109.0648 1.6
115.0542 C9H7+ 1 115.0542 0.19
117.07 C9H9+ 1 117.0699 1.24
118.0415 C8H6O+ 1 118.0413 1.49
119.0493 C8H7O+ 1 119.0491 1.6
120.0572 C8H8O+ 1 120.057 1.65
121.065 C8H9O+ 1 121.0648 1.38
122.0684 C3H10N2O3+ 1 122.0686 -1.67
122.0728 C8H10O+ 1 122.0726 1.12
122.0965 C8H12N+ 1 122.0964 0.7
123.0806 C8H11O+ 1 123.0804 1.67
124.0519 C7H8O2+ 1 124.0519 0.37
131.0493 C9H7O+ 1 131.0491 1.38
132.0573 C9H8O+ 1 132.057 2.42
133.065 C9H9O+ 1 133.0648 1.83
133.0762 C8H9N2+ 1 133.076 1.69
134.0728 C9H10O+ 1 134.0726 1.48
135.0442 C8H7O2+ 1 135.0441 1.31
135.0806 C9H11O+ 1 135.0804 0.91
136.0518 C8H8O2+ 1 136.0519 -0.61
136.084 C4H12N2O3+ 1 136.0842 -1.5
137.0599 C8H9O2+ 1 137.0597 1.4
137.0964 C9H13O+ 1 137.0961 2.45
138.0677 C8H10O2+ 1 138.0675 0.94
139.0753 C8H11O2+ 1 139.0754 -0.06
146.0727 C10H10O+ 1 146.0726 0.78
149.06 C9H9O2+ 1 149.0597 1.74
150.0678 C9H10O2+ 1 150.0675 1.62
151.0748 C9H11O2+ 1 151.0754 -3.35
152.0828 C9H12O2+ 1 152.0832 -2.23
158.2715 C8H34N2+ 1 158.2717 -0.71
159.0811 C11H11O+ 1 159.0804 4.37
160.0891 C11H12O+ 1 160.0883 4.91
164.0835 C10H12O2+ 1 164.0832 1.89
165.0913 C10H13O2+ 1 165.091 1.51
166.0945 C5H14N2O4+ 1 166.0948 -1.56
172.0761 C11H10NO+ 1 172.0757 2.59
174.092 C11H12NO+ 1 174.0913 3.79
176.0708 C10H10NO2+ 1 176.0706 1.03
177.0913 C11H13O2+ 1 177.091 1.69
186.0918 C12H12NO+ 1 186.0913 2.34
187.0996 C12H13NO+ 1 187.0992 2.5
188.0707 C11H10NO2+ 1 188.0706 0.43
191.1071 C12H15O2+ 1 191.1067 2.49
202.0867 C12H12NO2+ 1 202.0863 2.36
203.0947 C12H13NO2+ 1 203.0941 3.03
218.118 C13H16NO2+ 1 218.1176 1.95
245.142 C15H19NO2+ 1 245.141 3.8
260.1645 C16H22NO2+ 1 260.1645 0.05
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0334 3952.7 3
58.065 95806 90
77.0387 8653.7 8
79.0543 94467.5 89
80.0498 3308.5 3
80.0577 3745.5 3
84.0809 28061.6 26
86.0965 13585.4 12
90.0465 4529.6 4
91.0544 35785.6 33
92.0622 4261.4 4
93.0699 3792.7 3
94.0654 8625.6 8
95.0856 8124 7
96.0809 19605.3 18
103.0544 109124.3 102
104.0579 3919.1 3
104.0622 23079.6 21
105.0701 386889.7 365
106.0734 22469.8 21
107.0493 56330.7 53
108.0571 6397.8 6
109.065 9066.4 8
115.0542 4961.2 4
117.07 6928 6
118.0415 56271.4 53
119.0493 41497.5 39
120.0572 55279.9 52
121.065 114873.2 108
122.0684 6241.9 5
122.0728 44246.2 41
122.0965 27008.7 25
123.0806 7564.6 7
124.0519 13164.1 12
131.0493 20498.4 19
132.0573 14110.4 13
133.065 241450.5 227
133.0762 27092.9 25
134.0728 273459.2 258
135.0442 158758.3 149
135.0806 113367.2 106
136.0518 24196.7 22
136.084 6554.9 6
137.0599 33693.2 31
137.0964 7236.3 6
138.0677 38092.6 35
139.0753 16535.3 15
146.0727 15469.2 14
149.06 33983 32
150.0678 1040707.6 982
151.0748 146890.6 138
152.0828 29731 28
158.2715 5131.3 4
159.0811 3757.4 3
160.0891 4415.8 4
164.0835 14068.3 13
165.0913 1058503.2 999
166.0945 83330.1 78
172.0761 3320.9 3
174.092 4643.3 4
176.0708 14162.4 13
177.0913 68691.3 64
186.0918 5512.6 5
187.0996 18327.9 17
188.0707 3943 3
191.1071 21276.1 20
202.0867 19674.4 18
203.0947 13704 12
218.118 33250.6 31
245.142 5385.2 5
260.1645 11682.2 11
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