ACCESSION: MSBNK-Eawag-EQ306806
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0002-2900000000-af385ddbea4e66223c32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.06
65.0385 C5H5+ 1 65.0386 -0.72
67.0541 C5H7+ 1 67.0542 -2.04
68.0493 C4H6N+ 1 68.0495 -2.43
69.0334 C4H5O+ 1 69.0335 -1.18
70.065 C4H8N+ 1 70.0651 -1.51
71.049 C4H7O+ 1 71.0491 -1.57
72.0807 C4H10N+ 1 72.0808 -1.61
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -1.43
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.82
81.0334 C5H5O+ 1 81.0335 -1.62
81.0698 C6H9+ 1 81.0699 -1.07
83.049 C5H7O+ 1 83.0491 -1.46
84.0807 C5H10N+ 1 84.0808 -1.38
86.0599 C4H8NO+ 1 86.06 -1.28
91.0541 C7H7+ 1 91.0542 -1.39
93.0334 C6H5O+ 1 93.0335 -1.2
93.0697 C7H9+ 1 93.0699 -1.58
94.0412 C6H6O+ 1 94.0413 -1.13
95.049 C6H7O+ 1 95.0491 -1.17
96.0568 C6H8O+ 1 96.057 -1.31
97.0885 C6H11N+ 1 97.0886 -1.35
98.0599 C5H8NO+ 1 98.06 -1.02
103.0541 C8H7+ 1 103.0542 -1.03
105.0446 C6H5N2+ 1 105.0447 -1.28
105.0698 C8H9+ 1 105.0699 -0.83
106.0413 C7H6O+ 1 106.0413 -0.34
107.0491 C7H7O+ 1 107.0491 -0.67
108.0569 C7H8O+ 1 108.057 -0.71
108.0807 C7H10N+ 1 108.0808 -1.16
109.0282 C6H5O2+ 1 109.0284 -2.25
109.0647 C7H9O+ 1 109.0648 -1.11
110.0961 C7H12N+ 1 110.0964 -2.6
112.1121 C7H14N+ 1 112.1121 0.66
115.0541 C9H7+ 1 115.0542 -0.75
117.0698 C9H9+ 1 117.0699 -1
119.0491 C8H7O+ 1 119.0491 -0.6
120.0568 C8H8O+ 1 120.057 -1.55
121.0646 C8H9O+ 1 121.0648 -1.33
122.0361 C7H6O2+ 1 122.0362 -1.15
123.0439 C7H7O2+ 1 123.0441 -0.94
123.0803 C8H11O+ 1 123.0804 -1.39
124.0517 C7H8O2+ 1 124.0519 -1.06
125.0596 C7H9O2+ 1 125.0597 -1.01
129.0696 C10H9+ 1 129.0699 -2.22
131.049 C9H7O+ 1 131.0491 -1
133.0284 C8H5O2+ 1 133.0284 -0.04
133.0647 C9H9O+ 1 133.0648 -0.54
134.0727 C9H10O+ 1 134.0726 0.33
135.0439 C8H7O2+ 1 135.0441 -1.08
135.0804 C9H11O+ 1 135.0804 -0.45
136.0518 C8H8O2+ 1 136.0519 -0.59
137.0232 C7H5O3+ 1 137.0233 -1.1
137.0596 C8H9O2+ 1 137.0597 -0.55
138.0675 C8H10O2+ 1 138.0675 -0.08
139.0752 C8H11O2+ 1 139.0754 -0.98
140.1068 C8H14NO+ 1 140.107 -1.07
144.057 C10H8O+ 1 144.057 0.1
145.0648 C10H9O+ 1 145.0648 -0.08
146.0726 C10H10O+ 1 146.0726 -0.11
147.0439 C9H7O2+ 1 147.0441 -0.92
147.0804 C10H11O+ 1 147.0804 -0.01
148.0519 C9H8O2+ 1 148.0519 0.2
148.0883 C10H12O+ 1 148.0883 0.16
149.0596 C9H9O2+ 1 149.0597 -0.44
149.0709 C8H9N2O+ 1 149.0709 -0.4
150.0311 C8H6O3+ 1 150.0311 -0.1
150.0675 C9H10O2+ 1 150.0675 -0.41
151.0389 C8H7O3+ 1 151.039 -0.6
151.0753 C9H11O2+ 1 151.0754 -0.5
152.0467 C8H8O3+ 1 152.0468 -0.89
153.0544 C8H9O3+ 1 153.0546 -1.57
153.0908 C9H13O2+ 1 153.091 -1.35
154.0624 C8H10O3+ 1 154.0624 -0.56
155.0337 C7H7O4+ 1 155.0339 -1.39
155.0702 C8H11O3+ 1 155.0703 -0.65
159.08 C11H11O+ 1 159.0804 -2.52
160.0516 C10H8O2+ 1 160.0519 -1.88
160.0879 C11H12O+ 1 160.0883 -2.35
161.0594 C10H9O2+ 1 161.0597 -1.59
162.0676 C10H10O2+ 1 162.0675 0.36
163.0387 C9H7O3+ 1 163.039 -1.35
163.0752 C10H11O2+ 1 163.0754 -0.96
164.0831 C10H12O2+ 1 164.0832 -0.74
165.0545 C9H9O3+ 1 165.0546 -0.73
165.0908 C10H13O2+ 1 165.091 -1.01
166.0625 C9H10O3+ 1 166.0624 0.33
167.07 C9H11O3+ 1 167.0703 -1.92
168.0417 C8H8O4+ 1 168.0417 -0.24
168.0779 C9H12O3+ 1 168.0781 -1.28
169.0495 C8H9O4+ 1 169.0495 -0.39
169.0856 C9H13O3+ 1 169.0859 -1.66
175.0754 C11H11O2+ 1 175.0754 0.02
176.0467 C10H8O3+ 1 176.0468 -0.77
176.0829 C11H12O2+ 1 176.0832 -1.77
177.0544 C10H9O3+ 1 177.0546 -1.3
177.0908 C11H13O2+ 1 177.091 -1.33
178.0623 C10H10O3+ 1 178.0624 -0.76
178.0987 C11H14O2+ 1 178.0988 -0.85
179.0702 C10H11O3+ 1 179.0703 -0.67
180.0415 C9H8O4+ 1 180.0417 -1.06
181.0856 C10H13O3+ 1 181.0859 -1.49
189.0545 C11H9O3+ 1 189.0546 -0.8
191.0701 C11H11O3+ 1 191.0703 -1.1
193.086 C11H13O3+ 1 193.0859 0.51
194.0938 C11H14O3+ 1 194.0937 0.02
195.065 C10H11O4+ 1 195.0652 -1
198.052 C9H10O5+ 1 198.0523 -1.34
204.078 C12H12O3+ 1 204.0781 -0.47
237.1123 C13H17O4+ 1 237.1121 0.65
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
53.0022 395724.5 2
53.0386 457653.9 2
65.0385 2989567.9 18
66.0463 1814173.139 10
67.0541 2474187.2 14
68.0493 2362917.4 14
69.0334 28602398.1 173
70.065 28013730.4 169
71.049 9214522 55
72.0807 7833530.7 47
77.0385 2157974.4 13
78.0463 2428486.2 14
79.0542 12981806.7 78
80.0494 316108.2 1
81.0334 3772014.9 22
81.0698 1571990.2 9
83.049 538913.2 3
84.0807 5744243.6 34
86.0599 3360375.4 20
91.0541 26689811.3 161
92.0254 2354684.248 14
93.0334 2571152.2 15
93.0697 2359742.7 14
94.0412 2646556.4 16
95.049 15761978.8 95
96.0568 10145871.6 61
97.0885 2816580.7 17
98.0599 15415607.3 93
103.0541 9098583.8 55
105.0446 3346342.7 20
105.0698 18296034.2 110
106.0413 2634545.3 15
107.0126 1702094.089 10
107.0491 4570558.7 27
108.0569 5649184.2 34
108.0807 1258835.7 7
109.0282 3855025 23
109.0647 12829118.7 77
110.0961 304387.1 1
112.1121 559918 3
115.0541 4787218 28
117.0698 2723982.2 16
118.0411 2127699.953 12
119.0491 5311160.7 32
120.0568 3275276.8 19
121.0283 3575448.076 21
121.0646 36045464.5 218
122.0361 7516250.2 45
123.0439 3318264.6 20
123.0803 9670603.4 58
124.0517 2544057.2 15
125.0596 3417242 20
129.0696 486878.1 2
131.049 2516017.2 15
133.0284 1086788.6 6
133.0647 4753571.6 28
134.0727 1427144.9 8
135.0439 9303478.6 56
135.0804 5120963.8 31
136.0518 29399025.1 178
137.0232 9636390.6 58
137.0596 10663852.4 64
138.0675 2158349.1 13
139.0752 27606814.8 167
140.1068 6691729.7 40
144.057 1145631.4 6
145.0648 2226322.1 13
146.036 2114056.971 12
146.0726 2189477.3 13
147.0439 4584952.6 27
147.0804 3544718.7 21
148.0519 2151794.1 13
148.0883 328961.7 1
149.0596 5664456 34
149.0709 653174.8 3
150.0311 4654284.8 28
150.0675 5632424.3 34
151.0389 8486808.5 51
151.0753 11555534 69
152.0467 73652034.8 446
153.0544 524567 3
153.0908 388246.4 2
154.0624 607244.1 3
155.0337 22149082.8 134
155.0702 1736451 10
159.08 400488.1 2
160.0516 665120.1 4
160.0879 314826.3 1
161.0594 7807152.6 47
162.0676 1251846.5 7
163.0387 7892776.9 47
163.0752 6473564.8 39
164.0831 1153412.1 6
165.0545 10515113.3 63
165.0908 4102164.3 24
166.0625 400488.2 2
167.07 3131362.5 18
168.0417 1555779.9 9
168.0779 1899740.3 11
169.0495 3658707.9 22
169.0856 1816027.4 11
175.0754 4267524 25
176.0467 4213566.9 25
176.0829 601601.1 3
177.0544 8130955.7 49
177.0908 3468099.9 21
178.0623 7877830 47
178.0987 624893.6 3
179.0702 5768521.7 34
180.0415 61324438.2 371
181.0856 19539999.5 118
189.0545 13923192.2 84
191.0701 43277038.3 262
193.086 466195.8 2
194.0938 525377.9 3
195.065 164928082 999
198.052 16950386.5 102
203.07 2173639.789 13
204.078 5431280.2 32
237.1123 2057965 12
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