ACCESSION: MSBNK-Eawag-EQ306805
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3068
CH$NAME: Buflomedil
CH$NAME: 4-(1-pyrrolidinyl)-1-(2,4,6-trimethoxyphenyl)-1-butanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H25NO4
CH$EXACT_MASS: 307.17836
CH$SMILES: O=C(c1c(OC)cc(OC)cc1OC)CCCN2CCCC2
CH$IUPAC: InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
CH$LINK: CAS
55837-25-7
CH$LINK: KEGG
D07176
CH$LINK: PUBCHEM
CID:2467
CH$LINK: INCHIKEY
OWYLAEYXIQKAOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2373
CH$LINK: COMPTOX
DTXSID5022697
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 308.1855
MS$FOCUSED_ION: PRECURSOR_M/Z 308.1856
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-1900000000-5bd85eba9d36e9d83f6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.25
67.0541 C5H7+ 1 67.0542 -1.89
68.0494 C4H6N+ 1 68.0495 -0.96
69.0334 C4H5O+ 1 69.0335 -1.32
70.065 C4H8N+ 1 70.0651 -1.37
71.049 C4H7O+ 1 71.0491 -1.71
72.0807 C4H10N+ 1 72.0808 -1.74
77.0383 C6H5+ 1 77.0386 -3.72
78.0463 C6H6+ 1 78.0464 -1.17
79.0542 C6H7+ 1 79.0542 -0.72
81.0333 C5H5O+ 1 81.0335 -1.99
81.0697 C6H9+ 1 81.0699 -1.81
83.0491 C5H7O+ 1 83.0491 -0.26
84.0807 C5H10N+ 1 84.0808 -1.14
86.0599 C4H8NO+ 1 86.06 -1.98
91.0541 C7H7+ 1 91.0542 -1.28
93.0331 C6H5O+ 1 93.0335 -3.99
93.0698 C7H9+ 1 93.0699 -1.04
95.049 C6H7O+ 1 95.0491 -1.49
96.0568 C6H8O+ 1 96.057 -1.84
96.0805 C6H10N+ 1 96.0808 -2.87
97.0884 C6H11N+ 1 97.0886 -1.96
98.0599 C5H8NO+ 1 98.06 -1.12
103.0541 C8H7+ 1 103.0542 -0.94
105.0445 C6H5N2+ 1 105.0447 -2.04
105.0698 C8H9+ 1 105.0699 -1.02
106.0413 C7H6O+ 1 106.0413 -0.06
107.049 C7H7O+ 1 107.0491 -1.51
108.0568 C7H8O+ 1 108.057 -1.26
108.0804 C7H10N+ 1 108.0808 -3.01
109.0282 C6H5O2+ 1 109.0284 -1.43
109.0647 C7H9O+ 1 109.0648 -0.84
110.0962 C7H12N+ 1 110.0964 -1.96
112.1119 C7H14N+ 1 112.1121 -1.66
115.0539 C9H7+ 1 115.0542 -2.93
117.0698 C9H9+ 1 117.0699 -1
119.0491 C8H7O+ 1 119.0491 -0.35
120.0569 C8H8O+ 1 120.057 -0.64
121.0646 C8H9O+ 1 121.0648 -1.5
122.0359 C7H6O2+ 1 122.0362 -2.47
122.0962 C8H12N+ 1 122.0964 -1.93
123.0437 C7H7O2+ 1 123.0441 -3.22
123.0803 C8H11O+ 1 123.0804 -1.56
124.0515 C7H8O2+ 1 124.0519 -2.83
125.0596 C7H9O2+ 1 125.0597 -0.61
129.0699 C10H9+ 1 129.0699 0.26
131.049 C9H7O+ 1 131.0491 -0.93
133.0284 C8H5O2+ 1 133.0284 0.26
133.0647 C9H9O+ 1 133.0648 -0.39
134.0724 C9H10O+ 1 134.0726 -1.54
135.044 C8H7O2+ 1 135.0441 -0.27
135.0804 C9H11O+ 1 135.0804 -0.6
136.0518 C8H8O2+ 1 136.0519 -0.82
137.0233 C7H5O3+ 1 137.0233 -0.3
137.0596 C8H9O2+ 1 137.0597 -0.77
138.0674 C8H10O2+ 1 138.0675 -1.31
139.0752 C8H11O2+ 1 139.0754 -1.05
140.1068 C8H14NO+ 1 140.107 -1.29
144.0567 C10H8O+ 1 144.057 -1.71
145.0646 C10H9O+ 1 145.0648 -1.46
146.0723 C10H10O+ 1 146.0726 -1.89
147.0438 C9H7O2+ 1 147.0441 -1.54
147.0804 C10H11O+ 1 147.0804 -0.35
148.0515 C9H8O2+ 1 148.0519 -2.37
148.0881 C10H12O+ 1 148.0883 -1.39
149.0597 C9H9O2+ 1 149.0597 0.03
149.0708 C8H9N2O+ 1 149.0709 -0.73
149.096 C10H13O+ 1 149.0961 -0.75
150.0313 C8H6O3+ 1 150.0311 0.76
150.0675 C9H10O2+ 1 150.0675 -0.41
151.039 C8H7O3+ 1 151.039 0.06
151.0753 C9H11O2+ 1 151.0754 -0.57
152.0466 C8H8O3+ 1 152.0468 -1.02
153.0545 C8H9O3+ 1 153.0546 -0.53
153.0907 C9H13O2+ 1 153.091 -2.06
154.0623 C8H10O3+ 1 154.0624 -1.01
155.0337 C7H7O4+ 1 155.0339 -1
155.0701 C8H11O3+ 1 155.0703 -0.97
159.0804 C11H11O+ 1 159.0804 -0.32
161.0594 C10H9O2+ 1 161.0597 -1.84
162.0673 C10H10O2+ 1 162.0675 -1.24
163.0388 C9H7O3+ 1 163.039 -1.11
163.0751 C10H11O2+ 1 163.0754 -1.63
164.0829 C10H12O2+ 1 164.0832 -1.77
165.0544 C9H9O3+ 1 165.0546 -1.46
165.0908 C10H13O2+ 1 165.091 -1.01
166.0623 C9H10O3+ 1 166.0624 -0.7
167.0701 C9H11O3+ 1 167.0703 -1.32
168.0415 C8H8O4+ 1 168.0417 -1.31
168.0779 C9H12O3+ 1 168.0781 -1.34
169.0495 C8H9O4+ 1 169.0495 -0.15
169.0857 C9H13O3+ 1 169.0859 -1.07
175.0754 C11H11O2+ 1 175.0754 0.08
176.0465 C10H8O3+ 1 176.0468 -1.51
176.0829 C11H12O2+ 1 176.0832 -1.6
177.0544 C10H9O3+ 1 177.0546 -1.19
177.0909 C11H13O2+ 1 177.091 -0.82
178.0622 C10H10O3+ 1 178.0624 -1.27
178.0987 C11H14O2+ 1 178.0988 -0.62
179.07 C10H11O3+ 1 179.0703 -1.34
179.1066 C11H15O2+ 1 179.1067 -0.15
180.0415 C9H8O4+ 1 180.0417 -0.95
180.0778 C10H12O3+ 1 180.0781 -1.42
181.0857 C10H13O3+ 1 181.0859 -1.33
189.0545 C11H9O3+ 1 189.0546 -0.43
191.0701 C11H11O3+ 1 191.0703 -0.95
192.0779 C11H12O3+ 1 192.0781 -0.86
193.0853 C11H13O3+ 1 193.0859 -3.11
194.0937 C11H14O3+ 1 194.0937 -0.29
195.065 C10H11O4+ 1 195.0652 -1
195.101 C11H15O3+ 1 195.1016 -3.03
198.0521 C9H10O5+ 1 198.0523 -1.14
204.0779 C12H12O3+ 1 204.0781 -0.91
207.1014 C12H15O3+ 1 207.1016 -0.78
209.1171 C12H17O3+ 1 209.1172 -0.53
219.1015 C13H15O3+ 1 219.1016 -0.46
222.0885 C12H14O4+ 1 222.0887 -0.86
237.1119 C13H17O4+ 1 237.1121 -0.99
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
65.0384 691139.7 2
67.0541 630649.6 1
68.0494 1201524.8 3
69.0334 34103175.6 100
70.065 36275082.9 107
71.049 15455863 45
72.0807 9558048.3 28
77.0383 571387.2 1
78.0463 502745.5 1
79.0542 5474253.9 16
81.0333 674641.6 1
81.0697 457388 1
83.0491 816060.5 2
84.0807 5124560.3 15
86.0599 4901964.7 14
91.0541 13515423.1 39
93.0331 530519.2 1
93.0698 1397807.3 4
95.049 4647130 13
96.0568 1960123.7 5
96.0805 660162.6 1
97.0884 1417857.1 4
98.0599 31259261.5 92
103.0541 4744284.8 13
105.0445 700350.5 2
105.0698 13329438.6 39
106.0413 377283.7 1
107.049 1641789.4 4
108.0568 3569240.1 10
108.0804 806657.2 2
109.0282 425858.2 1
109.0647 7000940.9 20
110.0962 518733.4 1
112.1119 1347926.3 3
115.0539 1917145.1 5
117.0698 2528603.4 7
119.0491 3011847.4 8
120.0569 2986129 8
121.0646 23621825.5 69
122.0359 1926801.9 5
122.0962 633561.1 1
123.0437 1793061.3 5
123.0803 11967690 35
124.0515 1490501.5 4
125.0596 2147701.3 6
129.0699 447380.3 1
131.049 1110307.2 3
133.0284 457804.1 1
133.0647 2654043.2 7
134.0724 1286529.3 3
135.044 4569512.6 13
135.0804 6737338.6 19
136.0518 20575790.9 60
137.0233 2448073.8 7
137.0596 7818963.4 23
138.0674 2040919.8 6
139.0752 29297952.8 86
140.1068 24295002.6 71
144.0567 415783.5 1
145.0646 2232385.3 6
146.0723 2691767.4 7
147.0438 1645790.8 4
147.0804 3917849.6 11
148.0515 682546.7 2
148.0881 1130503 3
149.0597 2627921.5 7
149.0708 1714822.5 5
149.096 664876.6 1
150.0313 667079.3 1
150.0675 4797012.2 14
151.039 3577376.5 10
151.0753 15213626.4 44
152.0466 27836714.2 82
153.0545 1716021.6 5
153.0907 1698557.7 5
154.0623 685511.3 2
155.0337 5254226.5 15
155.0701 2611271.7 7
159.0804 442746.9 1
161.0594 3408646.3 10
162.0673 2284602.8 6
163.0388 4901916.8 14
163.0751 4149310.6 12
164.0829 1518153.8 4
165.0544 8066011.8 23
165.0908 10951703.3 32
166.0623 507967.6 1
167.0701 5624208 16
168.0415 632009.9 1
168.0779 3528968.2 10
169.0495 671644.1 1
169.0857 4493737.9 13
175.0754 3652492.5 10
176.0465 1586305.7 4
176.0829 571098.7 1
177.0544 4076730.4 12
177.0909 8081993.1 23
178.0622 16188919 47
178.0987 4220781.3 12
179.07 5053983.2 14
179.1066 1374495.4 4
180.0415 44680902.6 131
180.0778 3249067.3 9
181.0857 69754968.8 205
189.0545 8203738.7 24
191.0701 41292217.7 121
192.0779 585320.7 1
193.0853 839320 2
194.0937 2489662.8 7
195.065 338670037.6 999
195.101 25624609.6 75
198.0521 11994521.9 35
204.0779 13146597.7 38
207.1014 485815 1
209.1171 2390348.9 7
219.1015 645031.7 1
222.0885 2406929 7
237.1119 28869089.3 85
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