ACCESSION: MSBNK-Eawag-EQ309154
RECORD_TITLE: Coumafuryl; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.0 min
AC$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$SPLASH: splash10-03di-1950000000-fdb35b13655f998e8cd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0397 C5H5- 1 65.0397 0.71
67.019 C4H3O- 1 67.0189 1.07
69.0346 C4H5O- 1 69.0346 0.17
79.0554 C6H7- 1 79.0553 1.6
80.0268 C5H4O- 1 80.0268 0.71
81.0346 C5H5O- 1 81.0346 0.02
83.0138 C4H3O2- 1 83.0139 -0.76
91.0189 C6H3O- 1 91.0189 -0.2
92.0268 C6H4O- 1 92.0268 0.62
93.0346 C6H5O- 1 93.0346 0.23
95.0139 C5H3O2- 1 95.0139 0.39
95.0503 C6H7O- 1 95.0502 0.54
107.0503 C7H7O- 1 107.0502 0.48
108.0217 C6H4O2- 1 108.0217 0.57
109.0294 C6H5O2- 1 109.0295 -1.22
109.0659 C7H9O- 1 109.0659 -0.08
117.0347 C8H5O- 1 117.0346 0.95
119.0138 C7H3O2- 1 119.0139 -0.78
120.0218 C7H4O2- 1 120.0217 1.18
121.0294 C7H5O2- 1 121.0295 -0.77
123.0452 C7H7O2- 1 123.0452 0.54
131.0503 C9H7O- 1 131.0502 0.47
133.0296 C8H5O2- 1 133.0295 0.35
133.0658 C9H9O- 1 133.0659 -0.36
134.0374 C8H6O2- 1 134.0373 0.24
135.0453 C8H7O2- 1 135.0452 0.72
143.0503 C10H7O- 1 143.0502 0.22
145.0297 C9H5O2- 1 145.0295 1.43
149.0607 C9H9O2- 1 149.0608 -0.49
157.0656 C11H9O- 1 157.0659 -1.9
159.0451 C10H7O2- 1 159.0452 -0.21
160.0173 C9H4O3- 1 160.0166 4.48
161.0244 C9H5O3- 1 161.0244 0.01
165.0711 C13H9- 1 165.071 0.46
167.05 C12H7O- 1 167.0502 -1.31
169.0659 C12H9O- 1 169.0659 -0.11
174.0324 C10H6O3- 1 174.0322 0.62
175.0401 C10H7O3- 1 175.0401 0.36
177.0557 C10H9O3- 1 177.0557 -0.27
181.0665 C13H9O- 1 181.0659 3.21
183.0451 C12H7O2- 1 183.0452 -0.56
183.0817 C13H11O- 1 183.0815 0.83
184.0531 C12H8O2- 1 184.053 0.45
185.0245 C11H5O3- 1 185.0244 0.34
185.0606 C12H9O2- 1 185.0608 -0.94
187.0401 C11H7O3- 1 187.0401 0.01
193.0659 C14H9O- 1 193.0659 -0.1
195.0451 C13H7O2- 1 195.0452 -0.43
196.0531 C13H8O2- 1 196.053 0.83
199.0397 C12H7O3- 1 199.0401 -1.6
209.0607 C14H9O2- 1 209.0608 -0.35
211.04 C13H7O3- 1 211.0401 -0.18
212.0478 C13H8O3- 1 212.0479 -0.34
213.0561 C13H9O3- 1 213.0557 1.65
215.0349 C12H7O4- 1 215.035 -0.24
223.0404 C14H7O3- 1 223.0401 1.36
225.0557 C14H9O3- 1 225.0557 -0.17
227.0714 C14H11O3- 1 227.0714 0.36
237.0565 C15H9O3- 1 237.0557 3.13
239.0349 C14H7O4- 1 239.035 -0.18
240.0428 C14H8O4- 1 240.0428 0.18
244.0384 C13H8O5- 1 244.0377 2.82
251.0715 C16H11O3- 1 251.0714 0.53
253.0508 C15H9O4- 1 253.0506 0.5
255.0663 C15H11O4- 1 255.0663 0.11
297.0769 C17H13O5- 1 297.0768 0.21
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
57.0346 764293.8 291
65.0397 4144 1
67.019 8419.5 3
69.0346 35403.9 13
79.0554 19434.8 7
80.0268 31209.3 11
81.0346 62265.4 23
83.0138 29694.7 11
91.0189 43228.1 16
92.0268 25199.3 9
93.0346 184778.1 70
95.0139 35096.6 13
95.0503 43837.6 16
107.0503 156311.7 59
108.0217 136811.9 52
109.0294 7918.3 3
109.0659 16335.7 6
117.0347 1665360.9 635
119.0138 30591.6 11
120.0218 37508 14
121.0294 6112.9 2
123.0452 175291.3 66
131.0503 17954.9 6
133.0296 34662.1 13
133.0658 35169.1 13
134.0374 21330.3 8
135.0453 125391.9 47
143.0503 5354.4 2
145.0297 7215 2
149.0607 291579.2 111
157.0656 6431.3 2
159.0451 43178.4 16
160.0173 4809.8 1
161.0244 2281143.4 871
165.0711 8110.1 3
167.05 65574.6 25
169.0659 22066 8
174.0324 4964.8 1
175.0401 17871.7 6
177.0557 134619.3 51
181.0665 5154.3 1
183.0451 164430.8 62
183.0817 36126 13
184.0531 24761.8 9
185.0245 9468.2 3
185.0606 10117.5 3
187.0401 18861.6 7
193.0659 17469.7 6
195.0451 156165.3 59
196.0531 21365.3 8
199.0397 19126.9 7
209.0607 55076.6 21
211.04 2615895.5 999
212.0478 54336 20
213.0561 53191.4 20
215.0349 74575.1 28
223.0404 5016.4 1
225.0557 32934.5 12
227.0714 22000.4 8
237.0565 33903.9 12
239.0349 101542.2 38
240.0428 538460.6 205
244.0384 5295 2
251.0715 24301.2 9
253.0508 8134.6 3
255.0663 4912.8 1
297.0769 7855 2
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