ACCESSION: MSBNK-Eawag-EQ309105
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0229-1920000000-8d70743ac06252940b00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 1.11
55.0179 C3H3O+ 1 55.0178 0.52
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 -0.25
67.0543 C5H7+ 1 67.0542 1.24
68.9971 C3HO2+ 1 68.9971 -0.23
69.0335 C4H5O+ 1 69.0335 -0.45
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 -0.33
89.0385 C7H5+ 1 89.0386 -0.41
91.0542 C7H7+ 1 91.0542 -0.73
92.0257 C6H4O+ 1 92.0257 0.04
93.0334 C6H5O+ 1 93.0335 -0.55
95.0127 C5H3O2+ 1 95.0128 -0.48
95.0491 C6H7O+ 1 95.0491 -0.22
103.0543 C8H7+ 1 103.0542 0.91
105.0335 C7H5O+ 1 105.0335 0.27
105.0448 C6H5N2+ 1 105.0447 1
105.0699 C8H9+ 1 105.0699 -0.25
107.049 C7H7O+ 1 107.0491 -0.95
109.0282 C6H5O2+ 1 109.0284 -1.98
109.0647 C7H9O+ 1 109.0648 -0.56
111.0441 C6H7O2+ 1 111.0441 0.04
115.0542 C9H7+ 1 115.0542 -0.58
117.0698 C9H9+ 1 117.0699 -0.74
119.0127 C7H3O2+ 1 119.0128 -0.3
119.0491 C8H7O+ 1 119.0491 -0.43
120.0207 C7H4O2+ 1 120.0206 1.33
121.0284 C7H5O2+ 1 121.0284 -0.46
127.0537 C10H7+ 1 127.0542 -4.15
128.062 C10H8+ 1 128.0621 -0.72
129.0698 C10H9+ 1 129.0699 -0.36
131.0494 C9H7O+ 1 131.0491 1.75
133.0282 C8H5O2+ 1 133.0284 -1.32
133.0647 C9H9O+ 1 133.0648 -0.39
137.0597 C8H9O2+ 1 137.0597 0.18
139.0389 C7H7O3+ 1 139.039 -0.22
139.0542 C11H7+ 1 139.0542 -0.41
141.0698 C11H9+ 1 141.0699 -0.69
145.0648 C10H9O+ 1 145.0648 0.27
152.0622 C12H8+ 1 152.0621 0.78
153.0696 C12H9+ 1 153.0699 -1.74
155.0338 C7H7O4+ 1 155.0339 -0.55
155.0603 C10H7N2+ 1 155.0604 -0.55
157.0648 C11H9O+ 1 157.0648 -0.26
163.0389 C9H7O3+ 1 163.039 -0.49
165.0184 C8H5O4+ 1 165.0182 0.76
165.0697 C13H9+ 1 165.0699 -1.01
168.0571 C12H8O+ 1 168.057 0.68
169.0647 C12H9O+ 1 169.0648 -0.6
171.044 C11H7O2+ 1 171.0441 -0.21
173.0597 C11H9O2+ 1 173.0597 -0.27
175.0389 C10H7O3+ 1 175.039 -0.57
184.0519 C12H8O2+ 1 184.0519 -0.06
185.0598 C12H9O2+ 1 185.0597 0.24
187.0389 C11H7O3+ 1 187.039 -0.22
189.0546 C11H9O3+ 1 189.0546 -0.16
191.0339 C10H7O4+ 1 191.0339 0.13
195.044 C13H7O2+ 1 195.0441 -0.44
195.0552 C12H7N2O+ 1 195.0553 -0.36
197.0599 C13H9O2+ 1 197.0597 1.09
199.0391 C12H7O3+ 1 199.039 0.7
201.0548 C12H9O3+ 1 201.0546 0.89
212.0468 C13H8O3+ 1 212.0468 0.16
213.0545 C13H9O3+ 1 213.0546 -0.38
223.0392 C14H7O3+ 1 223.039 1.16
241.0495 C14H9O4+ 1 241.0495 -0.35
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
53.0022 50128.4 1
55.0179 374371.9 11
63.0229 33010.5 1
65.0386 2887360.2 92
67.0543 37304.5 1
68.9971 164107.7 5
69.0335 1370164.9 43
77.0384 39807.9 1
79.0542 174351.3 5
81.0699 221061.7 7
89.0385 109201.1 3
91.0542 681589.5 21
92.0257 162058.9 5
93.0334 2179723.8 69
95.0127 920142.2 29
95.0491 1833884.9 58
103.0543 50531.7 1
105.0335 137184.9 4
105.0448 111707.2 3
105.0699 149377.6 4
107.049 81400.8 2
109.0282 32255.9 1
109.0647 295455.3 9
111.0441 646762.1 20
115.0542 6469336.9 206
117.0698 528079.7 16
119.0127 107600.4 3
119.0491 117708.1 3
120.0207 41015.6 1
121.0284 31232423.3 999
127.0537 99097.6 3
128.062 907534.8 29
129.0698 2226555.1 71
131.0494 59016.9 1
133.0282 38728.9 1
133.0647 61680.8 1
137.0597 514436.5 16
139.0389 160618.5 5
139.0542 1077625.7 34
141.0698 10402286.6 332
145.0648 562804.3 18
152.0622 125296.6 4
153.0696 33970 1
155.0338 231263.1 7
155.0603 185049.7 5
157.0648 1643746.2 52
163.0389 3323684.8 106
165.0184 210580.9 6
165.0697 64670.8 2
168.0571 265340.3 8
169.0647 340488.8 10
171.044 50541.6 1
173.0597 384346.4 12
175.0389 300436.7 9
184.0519 151877.7 4
185.0598 1547156.3 49
187.0389 110181.5 3
189.0546 8219755 262
191.0339 210338.8 6
195.044 455635.3 14
195.0552 212333.6 6
197.0599 387324.2 12
199.0391 120734.7 3
201.0548 31373.2 1
212.0468 1403652.9 44
213.0545 12491285.7 399
223.0392 59722 1
241.0495 2693811.1 86
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