ACCESSION: MSBNK-Eawag-EQ306303
RECORD_TITLE: Metrafenone; LC-ESI-QFT; MS2; CE: 45; 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 3063
CH$NAME: Metrafenone
CH$NAME: (3-bromo-6-methoxy-2-methylphenyl)(2,3,4-trimethoxy-6-methylphenyl)methanone
CH$NAME: (3-bromanyl-6-methoxy-2-methyl-phenyl)-(2,3,4-trimethoxy-6-methyl-phenyl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H21BrO5
CH$EXACT_MASS: 408.05724
CH$SMILES: Brc2ccc(OC)c(C(=O)c1c(cc(OC)c(OC)c1OC)C)c2C
CH$IUPAC: InChI=1S/C19H21BrO5/c1-10-9-14(23-4)18(24-5)19(25-6)15(10)17(21)16-11(2)12(20)7-8-13(16)22-3/h7-9H,1-6H3
CH$LINK: CAS
220899-03-6
CH$LINK: PUBCHEM
CID:6451057
CH$LINK: INCHIKEY
AMSPWOYQQAWRRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4953549
CH$LINK: COMPTOX
DTXSID9058020
AC$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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 411.0623
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0645
MS$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$SPLASH: splash10-056r-0490000000-7b8242e1427faee55cf2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.13
66.0465 C5H6+ 1 66.0464 1.19
67.0543 C5H7+ 1 67.0542 1.54
77.0383 C6H5+ 1 77.0386 -3.98
79.0543 C6H7+ 1 79.0542 0.8
89.0387 C7H5+ 1 89.0386 1.39
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.07
92.062 C7H8+ 1 92.0621 -0.02
94.0413 C6H6O+ 1 94.0413 -0.17
95.0493 C6H7O+ 1 95.0491 1.14
105.0334 C7H5O+ 1 105.0335 -0.68
107.0492 C7H7O+ 1 107.0491 0.46
108.0571 C7H8O+ 1 108.057 1.05
109.0649 C7H9O+ 1 109.0648 0.81
119.0492 C8H7O+ 1 119.0491 0.58
120.057 C8H8O+ 1 120.057 0.28
121.0648 C8H9O+ 1 121.0648 -0.01
123.0442 C7H7O2+ 1 123.0441 0.93
123.0804 C8H11O+ 1 123.0804 -0.34
135.0441 C8H7O2+ 1 135.0441 0.03
136.052 C8H8O2+ 1 136.0519 1.17
137.0598 C8H9O2+ 1 137.0597 0.76
138.0675 C8H10O2+ 1 138.0675 -0.3
147.0439 C9H7O2+ 1 147.0441 -0.79
148.052 C9H8O2+ 1 148.0519 0.53
149.0597 C9H9O2+ 1 149.0597 -0.24
151.039 C8H7O3+ 1 151.039 0.13
153.0547 C8H9O3+ 1 153.0546 0.71
153.0912 C9H13O2+ 1 153.091 1.14
163.0389 C9H7O3+ 1 163.039 -0.37
164.047 C9H8O3+ 1 164.0468 1.37
165.0547 C9H9O3+ 1 165.0546 0.66
166.0626 C9H10O3+ 1 166.0624 0.81
168.9648 C7H6Br+ 1 168.9647 0.13
170.9803 C7H8Br+ 1 170.9804 -0.52
176.0469 C10H8O3+ 1 176.0468 0.48
177.0546 C10H9O3+ 1 177.0546 -0.17
179.034 C9H7O4+ 1 179.0339 0.53
181.0496 C9H9O4+ 1 181.0495 0.25
182.944 C7H4BrO+ 1 182.944 -0.02
183.952 C7H5BrO+ 1 183.9518 0.99
186.9755 C7H8BrO+ 1 186.9753 0.94
193.0498 C10H9O4+ 1 193.0495 1.16
194.0574 C10H10O4+ 1 194.0574 0.46
196.971 C7H6BrN2+ 1 196.9709 0.47
198.9754 C8H8BrO+ 1 198.9753 0.74
209.081 C11H13O4+ 1 209.0808 0.69
211.9468 C8H5BrO2+ 1 211.9467 0.41
226.9703 C9H8BrO2+ 1 226.9702 0.23
229.9574 C8H7BrO3+ 1 229.9573 0.45
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
65.0387 206860.2 1
66.0465 513423.8 3
67.0543 149023.4 1
77.0383 140889 1
79.0543 328485.8 2
89.0387 501102.4 3
90.0464 1415559.7 10
91.0542 2991282.6 21
92.062 4508373.5 32
94.0413 208511.5 1
95.0493 367421.9 2
105.0334 960648.4 6
107.0492 722359.7 5
108.0571 572040.8 4
109.0649 377049.6 2
119.0492 804193.1 5
120.057 5404367.1 38
121.0648 251191.8 1
123.0442 482033.8 3
123.0804 347236.6 2
135.0441 1090800.5 7
136.052 2529764.3 17
137.0598 2824107.1 20
138.0675 391270.7 2
147.0439 690699.3 4
148.052 7774266.5 55
149.0597 667073.7 4
151.039 1333924.3 9
153.0547 1647743 11
153.0912 397181.2 2
163.0389 902159.6 6
164.047 587329.5 4
165.0547 11045585.5 78
166.0626 25530219.4 181
168.9648 11521147.8 81
170.9803 845985.5 6
176.0469 5675993.7 40
177.0546 172768.6 1
179.034 1468302.6 10
181.0496 10980832.9 78
182.944 537953.7 3
183.952 7473218.8 53
186.9755 4185873.1 29
193.0498 963868.1 6
194.0574 20214817.2 143
196.971 7676807.6 54
198.9754 524683.7 3
209.081 107772072.8 765
211.9468 2670247.9 18
226.9703 140579496.5 999
229.9574 4625033.5 32
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