ACCESSION: MSBNK-Eawag-EQ306803
RECORD_TITLE: Buflomedil; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-000i-1980000000-50abeeaba9271a98a868
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0334 C4H5O+ 1 69.0335 -1.47
70.065 C4H8N+ 1 70.0651 -1.51
71.049 C4H7O+ 1 71.0491 -1.43
72.0807 C4H10N+ 1 72.0808 -1.61
84.0806 C5H10N+ 1 84.0808 -1.97
86.06 C4H8NO+ 1 86.06 -1.05
98.0599 C5H8NO+ 1 98.06 -1.02
105.0698 C8H9+ 1 105.0699 -0.35
112.1119 C7H14N+ 1 112.1121 -1.48
121.0647 C8H9O+ 1 121.0648 -0.67
123.0803 C8H11O+ 1 123.0804 -1.07
136.0517 C8H8O2+ 1 136.0519 -1.18
137.0594 C8H9O2+ 1 137.0597 -2.01
139.0751 C8H11O2+ 1 139.0754 -1.77
140.1068 C8H14NO+ 1 140.107 -1.07
147.0802 C10H11O+ 1 147.0804 -1.91
151.0754 C9H11O2+ 1 151.0754 0.09
152.0466 C8H8O3+ 1 152.0468 -0.96
165.0547 C9H9O3+ 1 165.0546 0.66
165.0906 C10H13O2+ 1 165.091 -2.4
167.0702 C9H11O3+ 1 167.0703 -0.36
168.078 C9H12O3+ 1 168.0781 -0.33
169.0856 C9H13O3+ 1 169.0859 -1.9
175.0753 C11H11O2+ 1 175.0754 -0.32
177.0908 C11H13O2+ 1 177.091 -0.88
178.0622 C10H10O3+ 1 178.0624 -1.44
178.0986 C11H14O2+ 1 178.0988 -1.13
179.0703 C10H11O3+ 1 179.0703 -0.06
179.1065 C11H15O2+ 1 179.1067 -1.1
180.0418 C9H8O4+ 1 180.0417 0.72
180.0784 C10H12O3+ 1 180.0781 1.58
181.0857 C10H13O3+ 1 181.0859 -1.27
189.0913 C12H13O2+ 1 189.091 1.71
191.07 C11H11O3+ 1 191.0703 -1.57
191.1064 C12H15O2+ 1 191.1067 -1.18
193.0856 C11H13O3+ 1 193.0859 -1.51
194.0935 C11H14O3+ 1 194.0937 -1.27
195.065 C10H11O4+ 1 195.0652 -0.9
195.1012 C11H15O3+ 1 195.1016 -1.75
204.078 C12H12O3+ 1 204.0781 -0.52
207.1012 C12H15O3+ 1 207.1016 -1.79
209.117 C12H17O3+ 1 209.1172 -1.3
219.1013 C13H15O3+ 1 219.1016 -1.42
221.1168 C13H17O3+ 1 221.1172 -1.86
222.0884 C12H14O4+ 1 222.0887 -1.35
237.1119 C13H17O4+ 1 237.1121 -0.87
290.1744 C17H24NO3+ 1 290.1751 -2.34
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
69.0334 15259442 32
70.065 34274761 71
71.049 15337646.4 32
72.0807 5822013.4 12
84.0806 1171913.7 2
86.06 3556187.5 7
98.0599 45944086.3 96
105.0698 563579.5 1
112.1119 1252591.8 2
121.0647 1550707.3 3
123.0803 1504793.6 3
136.0517 1435007.7 3
137.0594 1564996 3
139.0751 2418696.2 5
140.1068 175009500.1 367
147.0802 1533818.8 3
151.0754 3223931.8 6
152.0466 528514.5 1
165.0547 637091.5 1
165.0906 2521239.5 5
167.0702 5682542.3 11
168.078 1751684.7 3
169.0856 1719618.8 3
175.0753 503760.6 1
177.0908 13809888.1 28
178.0622 6653602.2 13
178.0986 4722396.7 9
179.0703 2227699.4 4
179.1065 2087133 4
180.0418 2395024.7 5
180.0784 482106.8 1
181.0857 66779896.7 140
189.0913 503863.2 1
191.07 7113740.6 14
191.1064 1211117.4 2
193.0856 531901.6 1
194.0935 1210661.6 2
195.065 217608955.8 456
195.1012 30915248.4 64
204.078 6269126.2 13
207.1012 3081005.6 6
209.117 11398313.1 23
219.1013 2189447.8 4
221.1168 4387593 9
222.0884 6275892.6 13
237.1119 475801416.8 999
290.1744 3172286.2 6
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