ACCESSION: MSBNK-Eawag-EQ309155
RECORD_TITLE: Coumafuryl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-03xr-2970000000-a89c06d2651cd24ac63b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0033 C4HO- 1 65.0033 -0.28
65.0398 C5H5- 1 65.0397 1.79
67.0189 C4H3O- 1 67.0189 0.03
69.0347 C4H5O- 1 69.0346 1.91
79.0554 C6H7- 1 79.0553 0.71
80.0268 C5H4O- 1 80.0268 0.58
81.0346 C5H5O- 1 81.0346 0.76
83.0139 C4H3O2- 1 83.0139 0.33
91.0189 C6H3O- 1 91.0189 0.02
92.0268 C6H4O- 1 92.0268 0.4
93.0346 C6H5O- 1 93.0346 -0.09
95.0139 C5H3O2- 1 95.0139 0.5
95.0503 C6H7O- 1 95.0502 0.23
107.0503 C7H7O- 1 107.0502 0.39
108.0217 C6H4O2- 1 108.0217 0.67
109.0295 C6H5O2- 1 109.0295 -0.39
109.066 C7H9O- 1 109.0659 0.75
117.0347 C8H5O- 1 117.0346 0.78
119.0138 C7H3O2- 1 119.0139 -0.36
120.0218 C7H4O2- 1 120.0217 0.85
121.0297 C7H5O2- 1 121.0295 1.63
123.0454 C7H7O2- 1 123.0452 1.68
131.0501 C9H7O- 1 131.0502 -0.83
133.0295 C8H5O2- 1 133.0295 0.2
133.0659 C9H9O- 1 133.0659 0.31
134.0373 C8H6O2- 1 134.0373 -0.06
135.0452 C8H7O2- 1 135.0452 0.64
139.0552 C11H7- 1 139.0553 -1.11
143.0504 C10H7O- 1 143.0502 0.92
145.0296 C9H5O2- 1 145.0295 0.67
149.0607 C9H9O2- 1 149.0608 -0.62
155.0506 C11H7O- 1 155.0502 2.33
157.0656 C11H9O- 1 157.0659 -1.71
159.0451 C10H7O2- 1 159.0452 -0.08
160.0164 C9H4O3- 1 160.0166 -1.08
161.0244 C9H5O3- 1 161.0244 0.01
165.0709 C13H9- 1 165.071 -0.33
167.0502 C12H7O- 1 167.0502 -0.35
169.066 C12H9O- 1 169.0659 0.6
177.0556 C10H9O3- 1 177.0557 -0.66
181.066 C13H9O- 1 181.0659 0.62
183.045 C12H7O2- 1 183.0452 -0.84
183.0813 C13H11O- 1 183.0815 -1.52
184.0528 C12H8O2- 1 184.053 -0.97
185.024 C11H5O3- 1 185.0244 -2.42
185.0606 C12H9O2- 1 185.0608 -1.15
195.0451 C13H7O2- 1 195.0452 -0.27
197.0606 C13H9O2- 1 197.0608 -0.98
209.0609 C14H9O2- 1 209.0608 0.42
210.0321 C13H6O3- 1 210.0322 -0.63
211.04 C13H7O3- 1 211.0401 -0.18
213.0558 C13H9O3- 1 213.0557 0.57
225.056 C14H9O3- 1 225.0557 1.25
237.0557 C15H9O3- 1 237.0557 -0.12
239.035 C14H7O4- 1 239.035 0.16
240.0428 C14H8O4- 1 240.0428 0.05
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
57.0346 741053.1 222
65.0033 8523.6 2
65.0398 18852.1 5
67.0189 10458.3 3
69.0347 5721.7 1
79.0554 7056.9 2
80.0268 9566.6 2
81.0346 50184.3 15
83.0139 30143.2 9
91.0189 179204.7 53
92.0268 35618.8 10
93.0346 185581.4 55
95.0139 34978.1 10
95.0503 22310.6 6
107.0503 237929.5 71
108.0217 113175.4 34
109.0295 9025.8 2
109.066 5859.6 1
117.0347 2132557.2 640
119.0138 52714.1 15
120.0218 19307.4 5
121.0297 11897.6 3
123.0454 44949.8 13
131.0501 10449.9 3
133.0295 34203.1 10
133.0659 18006.4 5
134.0373 7591.1 2
135.0452 90180.8 27
139.0552 6189.8 1
143.0504 19904.7 5
145.0296 9015 2
149.0607 155667.3 46
155.0506 5832.4 1
157.0656 6291.6 1
159.0451 20716.8 6
160.0164 4479.5 1
161.0244 797658.8 239
165.0709 8101.9 2
167.0502 150240 45
169.066 12547.4 3
177.0556 24317 7
181.066 28172.7 8
183.045 268876.3 80
183.0813 22062.4 6
184.0528 7099.4 2
185.024 15996.2 4
185.0606 5703.2 1
195.0451 122204 36
197.0606 9048.1 2
209.0609 37475.3 11
210.0321 15693.9 4
211.04 3325122.3 999
213.0558 8322.9 2
225.056 16716.6 5
237.0557 26227.6 7
239.035 76068.5 22
240.0428 34711.9 10
//
