ACCESSION: MSBNK-Eawag-EQ309104
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-022l-0940000000-af00a2037745ecc2de99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.89
65.0385 C5H5+ 1 65.0386 -1.33
68.9971 C3HO2+ 1 68.9971 -0.37
69.0334 C4H5O+ 1 69.0335 -0.74
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 0.04
91.0541 C7H7+ 1 91.0542 -0.95
93.0334 C6H5O+ 1 93.0335 -0.87
95.0127 C5H3O2+ 1 95.0128 -0.38
95.0491 C6H7O+ 1 95.0491 0.09
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0699 C8H9+ 1 105.0699 0.22
109.0646 C7H9O+ 1 109.0648 -1.57
111.0441 C6H7O2+ 1 111.0441 0.4
115.0541 C9H7+ 1 115.0542 -0.75
117.0698 C9H9+ 1 117.0699 -0.74
119.049 C8H7O+ 1 119.0491 -1.27
121.0283 C7H5O2+ 1 121.0284 -0.54
128.062 C10H8+ 1 128.0621 -0.48
129.0699 C10H9+ 1 129.0699 0.03
133.0281 C8H5O2+ 1 133.0284 -2
133.0647 C9H9O+ 1 133.0648 -0.84
137.0597 C8H9O2+ 1 137.0597 -0.26
139.0392 C7H7O3+ 1 139.039 1.36
139.0541 C11H7+ 1 139.0542 -0.84
141.0698 C11H9+ 1 141.0699 -0.76
145.0648 C10H9O+ 1 145.0648 -0.08
152.0618 C12H8+ 1 152.0621 -1.39
153.0697 C12H9+ 1 153.0699 -1.15
155.0337 C7H7O4+ 1 155.0339 -1.07
155.0603 C10H7N2+ 1 155.0604 -0.55
157.0647 C11H9O+ 1 157.0648 -0.39
161.0598 C10H9O2+ 1 161.0597 0.34
163.0389 C9H7O3+ 1 163.039 -0.62
165.0182 C8H5O4+ 1 165.0182 -0.33
168.0571 C12H8O+ 1 168.057 0.56
169.0647 C12H9O+ 1 169.0648 -0.72
173.0596 C11H9O2+ 1 173.0597 -0.5
175.0389 C10H7O3+ 1 175.039 -0.63
185.0597 C12H9O2+ 1 185.0597 0.02
187.0386 C11H7O3+ 1 187.039 -2.19
189.0546 C11H9O3+ 1 189.0546 -0.32
191.0338 C10H7O4+ 1 191.0339 -0.24
195.0442 C13H7O2+ 1 195.0441 0.79
195.0553 C12H7N2O+ 1 195.0553 -0.15
197.0596 C13H9O2+ 1 197.0597 -0.69
199.039 C12H7O3+ 1 199.039 0
201.0544 C12H9O3+ 1 201.0546 -0.95
212.0469 C13H8O3+ 1 212.0468 0.35
213.0546 C13H9O3+ 1 213.0546 -0.33
223.0389 C14H7O3+ 1 223.039 -0.23
227.0697 C14H11O3+ 1 227.0703 -2.69
237.0548 C15H9O3+ 1 237.0546 0.88
239.0709 C15H11O3+ 1 239.0703 2.55
241.0495 C14H9O4+ 1 241.0495 -0.31
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.0179 413739.4 14
65.0385 680426.2 24
68.9971 120082.4 4
69.0334 582846.6 20
79.0542 55848.4 2
81.0699 166535.1 5
91.0541 208801.5 7
93.0334 920915.1 33
95.0127 278769.1 10
95.0491 1071084.8 38
105.0447 36351.9 1
105.0699 52569 1
109.0646 321620.4 11
111.0441 192949.5 6
115.0541 1381851.3 49
117.0698 146414.4 5
119.049 129828.7 4
121.0283 27738569.8 999
128.062 127624.4 4
129.0699 634491.9 22
133.0281 48647.6 1
133.0647 139385.5 5
137.0597 2006236.8 72
139.0392 116003.7 4
139.0541 258911.3 9
141.0698 6934988.3 249
145.0648 172138.7 6
152.0618 65473 2
153.0697 37433.2 1
155.0337 266803.2 9
155.0603 46780.4 1
157.0647 779006.3 28
161.0598 144541.2 5
163.0389 6460811 232
165.0182 150648.6 5
168.0571 109714.9 3
169.0647 629693.5 22
173.0596 667939.2 24
175.0389 264963.4 9
185.0597 1188811 42
187.0386 210771 7
189.0546 16201113.3 583
191.0338 228425.1 8
195.0442 131949 4
195.0553 66230.1 2
197.0596 507600.1 18
199.039 63411.1 2
201.0544 227855.3 8
212.0469 632077.2 22
213.0546 18624774.1 670
223.0389 166880.8 6
227.0697 48994.5 1
237.0548 54878.3 1
239.0709 40692.4 1
241.0495 16548825.9 596
//
