ACCESSION: MSBNK-Eawag-EQ309106
RECORD_TITLE: Coumafuryl; 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 3091
CH$NAME: Coumafuryl
CH$NAME: Fumarin
CH$NAME: 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.08412
CH$SMILES: CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O
CH$IUPAC: InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
CH$LINK: CAS
117-52-2
CH$LINK: PUBCHEM
CID:54689800
CH$LINK: INCHIKEY
JFIXKFSJCQNGEK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
11338519
CH$LINK: COMPTOX
DTXSID3041798
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 299.0914
MS$FOCUSED_ION: PRECURSOR_M/Z 299.0914
MS$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$SPLASH: splash10-00xr-2900000000-577dcc29a55ce696c312
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.07
53.0023 C3HO+ 1 53.0022 2.06
55.0179 C3H3O+ 1 55.0178 0.71
63.0228 C5H3+ 1 63.0229 -2.17
65.0386 C5H5+ 1 65.0386 -0.41
67.0542 C5H7+ 1 67.0542 0.2
68.9971 C3HO2+ 1 68.9971 0.06
69.0335 C4H5O+ 1 69.0335 -0.6
77.0386 C6H5+ 1 77.0386 0.69
79.0541 C6H7+ 1 79.0542 -1.1
81.0335 C5H5O+ 1 81.0335 -0.51
81.0699 C6H9+ 1 81.0699 0.29
89.0385 C7H5+ 1 89.0386 -1.08
91.0542 C7H7+ 1 91.0542 -0.51
92.0256 C6H4O+ 1 92.0257 -1.15
93.0334 C6H5O+ 1 93.0335 -0.66
95.0127 C5H3O2+ 1 95.0128 -0.38
95.0491 C6H7O+ 1 95.0491 -0.64
103.0542 C8H7+ 1 103.0542 -0.55
105.0336 C7H5O+ 1 105.0335 0.75
105.0447 C6H5N2+ 1 105.0447 0.24
105.0697 C8H9+ 1 105.0699 -1.87
107.049 C7H7O+ 1 107.0491 -0.85
109.0283 C6H5O2+ 1 109.0284 -1.06
109.0647 C7H9O+ 1 109.0648 -0.65
111.044 C6H7O2+ 1 111.0441 -0.5
115.0542 C9H7+ 1 115.0542 -0.58
117.0698 C9H9+ 1 117.0699 -0.4
119.0127 C7H3O2+ 1 119.0128 -0.8
119.0491 C8H7O+ 1 119.0491 -0.26
120.0205 C7H4O2+ 1 120.0206 -0.84
121.0284 C7H5O2+ 1 121.0284 -0.46
127.0542 C10H7+ 1 127.0542 -0.6
128.062 C10H8+ 1 128.0621 -0.48
129.0698 C10H9+ 1 129.0699 -0.52
131.0491 C9H7O+ 1 131.0491 -0.01
133.028 C8H5O2+ 1 133.0284 -3.28
133.0649 C9H9O+ 1 133.0648 0.89
137.0597 C8H9O2+ 1 137.0597 0.1
139.0392 C7H7O3+ 1 139.039 1.43
139.0542 C11H7+ 1 139.0542 -0.41
140.0617 C11H8+ 1 140.0621 -2.37
141.0698 C11H9+ 1 141.0699 -0.69
145.0648 C10H9O+ 1 145.0648 -0.08
152.0622 C12H8+ 1 152.0621 0.71
153.0696 C12H9+ 1 153.0699 -1.87
155.0339 C7H7O4+ 1 155.0339 0.03
155.0603 C10H7N2+ 1 155.0604 -0.29
157.0648 C11H9O+ 1 157.0648 -0.26
163.0389 C9H7O3+ 1 163.039 -0.43
165.0183 C8H5O4+ 1 165.0182 0.45
165.0696 C13H9+ 1 165.0699 -1.37
168.057 C12H8O+ 1 168.057 -0.1
169.0647 C12H9O+ 1 169.0648 -0.3
171.0441 C11H7O2+ 1 171.0441 0.37
173.0598 C11H9O2+ 1 173.0597 0.43
175.039 C10H7O3+ 1 175.039 -0.06
184.0516 C12H8O2+ 1 184.0519 -1.47
185.0597 C12H9O2+ 1 185.0597 0.02
187.0388 C11H7O3+ 1 187.039 -0.86
189.0546 C11H9O3+ 1 189.0546 -0.37
191.0338 C10H7O4+ 1 191.0339 -0.45
195.0442 C13H7O2+ 1 195.0441 0.79
195.0551 C12H7N2O+ 1 195.0553 -0.71
197.0598 C13H9O2+ 1 197.0597 0.53
199.0385 C12H7O3+ 1 199.039 -2.36
212.0468 C13H8O3+ 1 212.0468 0.16
213.0545 C13H9O3+ 1 213.0546 -0.38
241.0495 C14H9O4+ 1 241.0495 0.02
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
51.0229 28199.7 1
53.0023 203497.6 7
55.0179 296379.2 10
63.0228 114227.7 4
65.0386 6783026.7 243
67.0542 115487.3 4
68.9971 321206.8 11
69.0335 1645287.4 59
77.0386 110934.1 3
79.0541 266594.9 9
81.0335 31364.5 1
81.0699 110716.8 3
89.0385 307736.3 11
91.0542 1501264.4 53
92.0256 577726.6 20
93.0334 2584402.1 92
95.0127 1102135.4 39
95.0491 2670504.2 96
103.0542 270779.3 9
105.0336 208919.7 7
105.0447 241326.3 8
105.0697 211980 7
107.049 230458.6 8
109.0283 51721.1 1
109.0647 171722.4 6
111.044 1508699.3 54
115.0542 13184544.3 474
117.0698 441170.9 15
119.0127 57388 2
119.0491 123165.7 4
120.0205 66672.1 2
121.0284 27783159.1 999
127.0542 273792 9
128.062 3374909.7 121
129.0698 2937190.5 105
131.0491 158227.8 5
133.028 41669.9 1
133.0649 53754.2 1
137.0597 45834.8 1
139.0392 235660 8
139.0542 2048243.1 73
140.0617 56477.9 2
141.0698 7516820.4 270
145.0648 880349.6 31
152.0622 166348.1 5
153.0696 29050.2 1
155.0339 121222.1 4
155.0603 483100.7 17
157.0648 1360971 48
163.0389 1279283.4 45
165.0183 179995.7 6
165.0696 51688.2 1
168.057 316401.9 11
169.0647 179399.3 6
171.0441 165714.9 5
173.0598 112149.6 4
175.039 188155.3 6
184.0516 327058.4 11
185.0597 994006.1 35
187.0388 57914.7 2
189.0546 2233030 80
191.0338 110894.4 3
195.0442 302631.7 10
195.0551 181789.4 6
197.0598 188881.4 6
199.0385 64339.3 2
212.0468 1327383.8 47
213.0545 4234261.9 152
241.0495 251011.9 9
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