ACCESSION: MSBNK-Eawag-EQ309153
RECORD_TITLE: Coumafuryl; 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 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 297.0768
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
MS$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$SPLASH: splash10-03di-1960000000-5e4e61a49a0692e4e240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0396 C5H5- 1 65.0397 -0.67
67.0189 C4H3O- 1 67.0189 -0.12
69.0347 C4H5O- 1 69.0346 1.33
79.0554 C6H7- 1 79.0553 0.46
80.0268 C5H4O- 1 80.0268 0.71
81.0346 C5H5O- 1 81.0346 0.27
83.0139 C4H3O2- 1 83.0139 0.81
91.0189 C6H3O- 1 91.0189 -0.53
92.0267 C6H4O- 1 92.0268 -1.12
93.0346 C6H5O- 1 93.0346 0.13
95.0139 C5H3O2- 1 95.0139 0.39
95.0503 C6H7O- 1 95.0502 0.12
107.0502 C7H7O- 1 107.0502 0.01
108.0217 C6H4O2- 1 108.0217 0.67
109.066 C7H9O- 1 109.0659 1.02
117.0347 C8H5O- 1 117.0346 0.87
119.0138 C7H3O2- 1 119.0139 -0.11
120.0216 C7H4O2- 1 120.0217 -1.07
121.0294 C7H5O2- 1 121.0295 -1.02
123.0452 C7H7O2- 1 123.0452 0.71
133.0295 C8H5O2- 1 133.0295 0.13
133.0659 C9H9O- 1 133.0659 0.16
134.0374 C8H6O2- 1 134.0373 0.69
135.0452 C8H7O2- 1 135.0452 0.27
149.0607 C9H9O2- 1 149.0608 -0.49
159.0453 C10H7O2- 1 159.0452 1.05
161.0244 C9H5O3- 1 161.0244 -0.11
167.0501 C12H7O- 1 167.0502 -0.77
169.0656 C12H9O- 1 169.0659 -1.65
175.04 C10H7O3- 1 175.0401 -0.27
177.0557 C10H9O3- 1 177.0557 -0.16
181.0656 C13H9O- 1 181.0659 -1.54
183.045 C12H7O2- 1 183.0452 -0.78
183.0817 C13H11O- 1 183.0815 1.1
184.0531 C12H8O2- 1 184.053 0.61
185.0243 C11H5O3- 1 185.0244 -0.69
185.0606 C12H9O2- 1 185.0608 -0.88
187.0401 C11H7O3- 1 187.0401 -0.09
193.0653 C14H9O- 1 193.0659 -3.1
195.0451 C13H7O2- 1 195.0452 -0.53
196.0526 C13H8O2- 1 196.053 -1.93
197.0602 C13H9O2- 1 197.0608 -3.26
199.0403 C12H7O3- 1 199.0401 0.97
203.0348 C11H7O4- 1 203.035 -0.8
206.0214 C10H6O5- 1 206.0221 -3.26
209.0607 C14H9O2- 1 209.0608 -0.64
211.0401 C13H7O3- 1 211.0401 -0.08
212.0479 C13H8O3- 1 212.0479 0.22
213.0557 C13H9O3- 1 213.0557 -0.32
215.0349 C12H7O4- 1 215.035 -0.62
223.0395 C14H7O3- 1 223.0401 -2.46
225.0554 C14H9O3- 1 225.0557 -1.32
227.071 C14H11O3- 1 227.0714 -1.62
235.0769 C16H11O2- 1 235.0765 1.94
237.0558 C15H9O3- 1 237.0557 0.26
239.0351 C14H7O4- 1 239.035 0.58
240.0428 C14H8O4- 1 240.0428 0.18
244.0381 C13H8O5- 1 244.0377 1.43
251.0711 C16H11O3- 1 251.0714 -0.91
253.0505 C15H9O4- 1 253.0506 -0.48
255.0662 C15H11O4- 1 255.0663 -0.24
261.0554 C17H9O3- 1 261.0557 -1.26
269.0819 C16H13O4- 1 269.0819 0.03
279.066 C17H11O4- 1 279.0663 -1.05
297.0767 C17H13O5- 1 297.0768 -0.39
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
57.0346 837679.6 186
65.0396 5209.2 1
67.0189 9011.2 2
69.0347 22454.5 4
79.0554 21146.9 4
80.0268 25952.9 5
81.0346 49461.4 11
83.0139 52618.1 11
91.0189 7311.2 1
92.0267 19387.4 4
93.0346 144824.6 32
95.0139 7237.6 1
95.0503 29053.2 6
107.0502 106798.1 23
108.0217 151468.6 33
109.066 17728.4 3
117.0347 1076593.4 239
119.0138 10472.9 2
120.0216 34128.5 7
121.0294 5922.8 1
123.0452 361964 80
133.0295 28339.3 6
133.0659 46841.1 10
134.0374 17589 3
135.0452 141301.2 31
149.0607 389511.3 86
159.0453 57021.6 12
161.0244 4490471.9 999
167.0501 29303.5 6
169.0656 9387 2
175.04 18995.5 4
177.0557 332814.2 74
181.0656 7694.3 1
183.045 115113 25
183.0817 20534.8 4
184.0531 40120.2 8
185.0243 9652.3 2
185.0606 27160.4 6
187.0401 17262 3
193.0653 10382.7 2
195.0451 172985.9 38
196.0526 8931.8 1
197.0602 6401.1 1
199.0403 41829 9
203.0348 19168.4 4
206.0214 7162.3 1
209.0607 77509.3 17
211.0401 1967521 437
212.0479 118187.1 26
213.0557 157310.2 34
215.0349 140478.9 31
223.0395 5688.5 1
225.0554 37548.2 8
227.071 40016.2 8
235.0769 17019 3
237.0558 54710.2 12
239.0351 110067.1 24
240.0428 2302780.4 512
244.0381 9272.3 2
251.0711 36728.7 8
253.0505 19058.6 4
255.0662 39330.8 8
261.0554 17418.6 3
269.0819 24808.3 5
279.066 8037.5 1
297.0767 161183.8 35
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