ACCESSION: MSBNK-Eawag-EQ309156
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-03xr-4970000000-ae6b650689216a1e1088
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.32
65.0033 C4HO- 1 65.0033 0.18
65.0397 C5H5- 1 65.0397 0.1
67.019 C4H3O- 1 67.0189 1.07
69.0348 C4H5O- 1 69.0346 3.36
80.0267 C5H4O- 1 80.0268 -1.04
81.0346 C5H5O- 1 81.0346 0.76
83.0139 C4H3O2- 1 83.0139 0.21
91.019 C6H3O- 1 91.0189 0.35
92.0268 C6H4O- 1 92.0268 0.51
93.0346 C6H5O- 1 93.0346 0.45
95.0139 C5H3O2- 1 95.0139 0.39
95.0502 C6H7O- 1 95.0502 -0.61
107.0503 C7H7O- 1 107.0502 0.39
108.0218 C6H4O2- 1 108.0217 0.76
109.0296 C6H5O2- 1 109.0295 1.26
117.0347 C8H5O- 1 117.0346 1.04
119.0139 C7H3O2- 1 119.0139 0.65
120.0219 C7H4O2- 1 120.0217 1.52
121.0295 C7H5O2- 1 121.0295 -0.11
123.0451 C7H7O2- 1 123.0452 -0.59
131.0501 C9H7O- 1 131.0502 -0.98
133.0298 C8H5O2- 1 133.0295 2.53
133.0658 C9H9O- 1 133.0659 -0.51
135.0452 C8H7O2- 1 135.0452 -0.02
139.0553 C11H7- 1 139.0553 0.04
143.0502 C10H7O- 1 143.0502 -0.06
145.0295 C9H5O2- 1 145.0295 0.12
149.0608 C9H9O2- 1 149.0608 -0.16
155.0503 C11H7O- 1 155.0502 0.53
159.0452 C10H7O2- 1 159.0452 0.11
161.0244 C9H5O3- 1 161.0244 -0.05
167.0502 C12H7O- 1 167.0502 -0.29
169.0663 C12H9O- 1 169.0659 2.67
181.0659 C13H9O- 1 181.0659 0.28
183.0451 C12H7O2- 1 183.0452 -0.24
185.0246 C11H5O3- 1 185.0244 0.72
195.0452 C13H7O2- 1 195.0452 0.24
209.0608 C14H9O2- 1 209.0608 -0.21
210.0321 C13H6O3- 1 210.0322 -0.87
211.04 C13H7O3- 1 211.0401 -0.13
239.0352 C14H7O4- 1 239.035 0.74
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
57.0346 584599.3 221
65.0033 62788.1 23
65.0397 39469.3 14
67.019 7546.9 2
69.0348 4777.3 1
80.0267 4504.6 1
81.0346 52673.7 19
83.0139 16373 6
91.019 487184.7 184
92.0268 34132.6 12
93.0346 153258.2 57
95.0139 33450.1 12
95.0502 15790 5
107.0503 167141.5 63
108.0218 97300.7 36
109.0296 4409 1
117.0347 1788788.1 676
119.0139 59136.3 22
120.0219 9739.1 3
121.0295 6727.2 2
123.0451 8652 3
131.0501 7466.8 2
133.0298 30594.6 11
133.0658 7552.7 2
135.0452 42517.8 16
139.0553 20571 7
143.0502 16804.5 6
145.0295 4445.4 1
149.0608 39916.3 15
155.0503 38086.9 14
159.0452 4520.3 1
161.0244 195202.4 73
167.0502 298087.2 112
169.0663 17096.9 6
181.0659 17869.2 6
183.0451 310257.8 117
185.0246 18438 6
195.0452 113570 42
209.0608 16479.9 6
210.0321 49665.7 18
211.04 2640294.9 999
239.0352 21167.7 8
//
