ACCESSION: MSBNK-Eawag-EQ306304
RECORD_TITLE: Metrafenone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$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$SPLASH: splash10-00or-1950000000-c16ace2aea4d4df52bd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.13
67.0543 C5H7+ 1 67.0542 0.8
77.0385 C6H5+ 1 77.0386 -0.73
78.0465 C6H6+ 1 78.0464 1.26
79.0542 C6H7+ 1 79.0542 0.17
89.0385 C7H5+ 1 89.0386 -1.2
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 0.04
92.062 C7H8+ 1 92.0621 -0.13
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.75
105.0336 C7H5O+ 1 105.0335 0.75
106.0415 C7H6O+ 1 106.0413 1.45
107.0492 C7H7O+ 1 107.0491 0.64
108.057 C7H8O+ 1 108.057 -0.15
109.0648 C7H9O+ 1 109.0648 0.45
110.0728 C7H10O+ 1 110.0726 1.49
118.0413 C8H6O+ 1 118.0413 0.12
119.0492 C8H7O+ 1 119.0491 0.49
120.057 C8H8O+ 1 120.057 0.2
121.0284 C7H5O2+ 1 121.0284 -0.46
121.0648 C8H9O+ 1 121.0648 -0.01
122.0725 C8H10O+ 1 122.0726 -0.63
123.0441 C7H7O2+ 1 123.0441 0.11
123.0804 C8H11O+ 1 123.0804 -0.01
124.0519 C7H8O2+ 1 124.0519 -0.09
133.0284 C8H5O2+ 1 133.0284 -0.04
134.0361 C8H6O2+ 1 134.0362 -0.9
135.0441 C8H7O2+ 1 135.0441 0.33
136.052 C8H8O2+ 1 136.0519 0.8
137.0598 C8H9O2+ 1 137.0597 0.54
138.0678 C8H10O2+ 1 138.0675 1.73
147.0442 C9H7O2+ 1 147.0441 0.71
148.0519 C9H8O2+ 1 148.0519 0.33
149.0599 C9H9O2+ 1 149.0597 1.44
151.0391 C8H7O3+ 1 151.039 0.72
153.0547 C8H9O3+ 1 153.0546 0.32
153.091 C9H13O2+ 1 153.091 0.16
155.9569 C6H5Br+ 1 155.9569 -0.15
163.0391 C9H7O3+ 1 163.039 0.49
164.0469 C9H8O3+ 1 164.0468 0.39
165.0548 C9H9O3+ 1 165.0546 0.84
166.0625 C9H10O3+ 1 166.0624 0.57
168.0418 C8H8O4+ 1 168.0417 0.71
168.9648 C7H6Br+ 1 168.9647 0.3
170.9804 C7H8Br+ 1 170.9804 -0.05
176.0469 C10H8O3+ 1 176.0468 0.31
177.0546 C10H9O3+ 1 177.0546 -0.4
179.0339 C9H7O4+ 1 179.0339 0.19
181.0496 C9H9O4+ 1 181.0495 0.36
182.9439 C7H4BrO+ 1 182.944 -0.46
183.9519 C7H5BrO+ 1 183.9518 0.61
186.9754 C7H8BrO+ 1 186.9753 0.46
193.0497 C10H9O4+ 1 193.0495 0.91
194.0575 C10H10O4+ 1 194.0574 0.51
196.9709 C7H6BrN2+ 1 196.9709 0.22
198.9751 C8H8BrO+ 1 198.9753 -0.92
209.081 C11H13O4+ 1 209.0808 0.64
211.9468 C8H5BrO2+ 1 211.9467 0.46
226.9703 C9H8BrO2+ 1 226.9702 0.23
229.9574 C8H7BrO3+ 1 229.9573 0.53
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
65.0386 575993.1 6
66.0464 796598.7 9
67.0543 159449.6 1
77.0385 414981 4
78.0465 122652 1
79.0542 645289.9 7
89.0385 1741417.5 20
90.0464 6575636 78
91.0542 7678731.7 92
92.062 8070595.7 96
93.0699 152904.4 1
94.0413 613524.3 7
95.0491 1338611.9 16
105.0336 3211843.2 38
106.0415 724609.9 8
107.0492 1509973.2 18
108.057 1703617.4 20
109.0648 1156125 13
110.0728 141484.7 1
118.0413 458310 5
119.0492 1610860.1 19
120.057 9938270.1 119
121.0284 100113.6 1
121.0648 503164.2 6
122.0725 164852.8 1
123.0441 1576561.7 18
123.0804 204047.5 2
124.0519 126214.9 1
133.0284 122902.3 1
134.0361 691758.6 8
135.0441 2871549.4 34
136.052 5260960.3 63
137.0598 3652214.7 43
138.0678 614472 7
147.0442 1129519.3 13
148.0519 10425517.9 125
149.0599 1075211.2 12
151.0391 4419115.8 53
153.0547 2181929.6 26
153.091 427825.6 5
155.9569 117468.1 1
163.0391 1730627.9 20
164.0469 809707 9
165.0548 18058434.9 216
166.0625 31914834.3 383
168.0418 179612.8 2
168.9648 24851186.6 298
170.9804 992116.6 11
176.0469 5928555.7 71
177.0546 180004.2 2
179.0339 2408676.2 28
181.0496 13199072.6 158
182.9439 1354775.1 16
183.9519 18626276.7 223
186.9754 5549964.4 66
193.0497 2327424.2 27
194.0575 14394392.2 172
196.9709 11244928.7 135
198.9751 489715.5 5
209.081 38847781 466
211.9468 4202681.2 50
226.9703 83205803.3 999
229.9574 8118416.4 97
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