ACCESSION: MSBNK-Eawag-EQ306804
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0002-1920000000-4722dd3c660c24d7d25f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0494 C4H6N+ 1 68.0495 -0.38
69.0334 C4H5O+ 1 69.0335 -1.32
70.065 C4H8N+ 1 70.0651 -1.37
71.049 C4H7O+ 1 71.0491 -1.57
72.0807 C4H10N+ 1 72.0808 -1.61
79.0542 C6H7+ 1 79.0542 -0.84
83.0491 C5H7O+ 1 83.0491 -0.86
84.0807 C5H10N+ 1 84.0808 -1.26
86.0599 C4H8NO+ 1 86.06 -1.28
91.054 C7H7+ 1 91.0542 -2.27
95.049 C6H7O+ 1 95.0491 -1.91
96.0807 C6H10N+ 1 96.0808 -0.37
97.0887 C6H11N+ 1 97.0886 0.51
98.0599 C5H8NO+ 1 98.06 -1.02
103.0542 C8H7+ 1 103.0542 -0.45
105.0698 C8H9+ 1 105.0699 -0.92
107.049 C7H7O+ 1 107.0491 -0.85
108.0807 C7H10N+ 1 108.0808 -0.7
109.0647 C7H9O+ 1 109.0648 -1.2
112.112 C7H14N+ 1 112.1121 -0.32
114.0913 C6H12NO+ 1 114.0913 -0.09
115.0542 C9H7+ 1 115.0542 0.2
117.0698 C9H9+ 1 117.0699 -1
119.0489 C8H7O+ 1 119.0491 -1.69
121.0646 C8H9O+ 1 121.0648 -1.25
122.036 C7H6O2+ 1 122.0362 -1.97
123.0803 C8H11O+ 1 123.0804 -1.39
125.0596 C7H9O2+ 1 125.0597 -0.77
133.0646 C9H9O+ 1 133.0648 -1.29
135.0437 C8H7O2+ 1 135.0441 -2.78
135.0803 C9H11O+ 1 135.0804 -0.75
136.0517 C8H8O2+ 1 136.0519 -0.96
137.0596 C8H9O2+ 1 137.0597 -0.63
138.0674 C8H10O2+ 1 138.0675 -0.66
139.0753 C8H11O2+ 1 139.0754 -0.55
140.1068 C8H14NO+ 1 140.107 -1.07
145.0647 C10H9O+ 1 145.0648 -0.84
146.0724 C10H10O+ 1 146.0726 -1.62
147.0804 C10H11O+ 1 147.0804 -0.55
149.0596 C9H9O2+ 1 149.0597 -0.51
149.0708 C8H9N2O+ 1 149.0709 -1.14
149.096 C10H13O+ 1 149.0961 -0.61
150.0674 C9H10O2+ 1 150.0675 -0.74
151.0752 C9H11O2+ 1 151.0754 -1.03
152.0466 C8H8O3+ 1 152.0468 -1.15
153.0545 C8H9O3+ 1 153.0546 -0.53
153.0909 C9H13O2+ 1 153.091 -0.5
155.0701 C8H11O3+ 1 155.0703 -1.42
159.0801 C11H11O+ 1 159.0804 -2.08
160.0881 C11H12O+ 1 160.0883 -0.85
161.0597 C10H9O2+ 1 161.0597 -0.1
162.0674 C10H10O2+ 1 162.0675 -0.93
163.0389 C9H7O3+ 1 163.039 -0.56
163.0751 C10H11O2+ 1 163.0754 -1.32
165.0545 C9H9O3+ 1 165.0546 -0.61
165.0909 C10H13O2+ 1 165.091 -0.58
166.0623 C9H10O3+ 1 166.0624 -1.18
167.0701 C9H11O3+ 1 167.0703 -1.14
168.0779 C9H12O3+ 1 168.0781 -0.87
169.0858 C9H13O3+ 1 169.0859 -0.48
175.0753 C11H11O2+ 1 175.0754 -0.43
176.0831 C11H12O2+ 1 176.0832 -0.29
177.0546 C10H9O3+ 1 177.0546 0
177.0909 C11H13O2+ 1 177.091 -0.77
178.0622 C10H10O3+ 1 178.0624 -1.15
178.0986 C11H14O2+ 1 178.0988 -1.3
179.0702 C10H11O3+ 1 179.0703 -0.56
179.1066 C11H15O2+ 1 179.1067 -0.43
180.0414 C9H8O4+ 1 180.0417 -1.78
180.0779 C10H12O3+ 1 180.0781 -1.25
181.0857 C10H13O3+ 1 181.0859 -1.16
189.0543 C11H9O3+ 1 189.0546 -1.7
189.0906 C12H13O2+ 1 189.091 -2.04
191.0701 C11H11O3+ 1 191.0703 -0.74
191.1065 C12H15O2+ 1 191.1067 -1.03
192.0778 C11H12O3+ 1 192.0781 -1.33
193.0856 C11H13O3+ 1 193.0859 -1.51
194.0936 C11H14O3+ 1 194.0937 -0.6
195.065 C10H11O4+ 1 195.0652 -0.8
195.1011 C11H15O3+ 1 195.1016 -2.36
198.0519 C9H10O5+ 2 198.0523 -1.94
204.0779 C12H12O3+ 1 204.0781 -0.76
207.1016 C12H15O3+ 1 207.1016 0.09
209.117 C12H17O3+ 1 209.1172 -1.06
219.1013 C13H15O3+ 1 219.1016 -1.37
221.1175 C13H17O3+ 1 221.1172 1.44
222.0884 C12H14O4+ 1 222.0887 -1.35
237.1119 C13H17O4+ 1 237.1121 -0.82
290.1746 C17H24NO3+ 1 290.1751 -1.55
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
68.0494 574820.1 1
69.0334 25086729.5 71
70.065 41575069.9 118
71.049 19580167.4 55
72.0807 8461651.4 24
79.0542 664197 1
83.0491 1165929.8 3
84.0807 3210412.8 9
86.0599 4125517.9 11
91.054 2575161 7
95.049 474946.3 1
96.0807 500974.8 1
97.0887 1223465.4 3
98.0599 44628187.4 127
103.0542 599342.7 1
105.0698 3982312.4 11
107.049 423091.1 1
108.0807 470648.7 1
109.0647 1378407.5 3
112.112 1236925.2 3
114.0913 645063.6 1
115.0542 516349.5 1
117.0698 521216 1
119.0489 1151875.8 3
121.0646 7637166.9 21
122.036 460038.4 1
123.0803 5464932.4 15
125.0596 377516.8 1
133.0646 386742.4 1
135.0437 1293307.6 3
135.0803 2828060.6 8
136.0517 5756364.2 16
137.0596 2900322 8
138.0674 494387 1
139.0753 10315698.4 29
140.1068 86769118.2 247
145.0647 475714.5 1
146.0724 1566003.5 4
147.0804 1990880.5 5
149.0596 1430283.1 4
149.0708 590418.2 1
149.096 518623.1 1
150.0674 1382104.2 3
151.0752 7898952.5 22
152.0466 4187215.5 11
153.0545 606953.3 1
153.0909 678642 1
155.0701 1276252.7 3
159.0801 702751.4 2
160.0881 355314.8 1
161.0597 647435 1
162.0674 1203094.8 3
163.0389 1238857.7 3
163.0751 1628968.4 4
165.0545 2224322.9 6
165.0909 7807484.8 22
166.0623 449216.2 1
167.0701 7057220.6 20
168.0779 3609002.5 10
169.0858 4253783 12
175.0753 2486408.3 7
176.0831 1097570.5 3
177.0546 1178946.6 3
177.0909 14231929 40
178.0622 13349601 38
178.0986 6720680 19
179.0702 3521596.7 10
179.1066 3258753 9
180.0414 10432318.7 29
180.0779 1593063.7 4
181.0857 95480729.5 272
189.0543 2119291.4 6
189.0906 393966.7 1
191.0701 19572359.1 55
191.1065 1754860.5 4
192.0778 660963.2 1
193.0856 1346145.5 3
194.0936 3352893.1 9
195.065 350631873.1 999
195.1011 45108613 128
198.0519 2549746.2 7
204.0779 12940457 36
207.1016 2582914.3 7
209.117 11983703.7 34
219.1013 1625368.7 4
221.1175 651374.6 1
222.0884 6206166.1 17
237.1119 210239454.5 599
290.1746 396398.5 1
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