ACCESSION: MSBNK-Eawag-EQ306306
RECORD_TITLE: Metrafenone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$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$SPLASH: splash10-00l6-5900000000-5d4f25713e35704678f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 0.21
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.43
67.0542 C5H7+ 1 67.0542 0.35
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.24
79.0542 C6H7+ 1 79.0542 0.04
80.0621 C6H8+ 1 80.0621 0.35
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.29
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.18
92.062 C7H8+ 1 92.0621 -0.34
93.0336 C6H5O+ 1 93.0335 1.17
93.0699 C7H9+ 1 93.0699 0.47
94.0414 C6H6O+ 1 94.0413 0.78
95.0491 C6H7O+ 1 95.0491 -0.01
102.0464 C8H6+ 1 102.0464 0.28
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 0.15
106.0414 C7H6O+ 1 106.0413 0.79
107.0492 C7H7O+ 1 107.0491 0.27
108.057 C7H8O+ 1 108.057 0.5
109.0648 C7H9O+ 1 109.0648 0.17
110.0728 C7H10O+ 1 110.0726 1.58
118.0412 C8H6O+ 1 118.0413 -0.82
119.0491 C8H7O+ 1 119.0491 -0.01
120.057 C8H8O+ 1 120.057 0.11
121.0284 C7H5O2+ 1 121.0284 0.12
121.0646 C8H9O+ 1 121.0648 -1.25
122.0362 C7H6O2+ 1 122.0362 -0.58
123.044 C7H7O2+ 1 123.0441 -0.37
124.052 C7H8O2+ 1 124.0519 0.64
133.0286 C8H5O2+ 1 133.0284 1.53
134.0364 C8H6O2+ 1 134.0362 1.04
135.0441 C8H7O2+ 1 135.0441 0.03
136.052 C8H8O2+ 1 136.0519 0.73
137.0597 C8H9O2+ 1 137.0597 0.1
138.0676 C8H10O2+ 1 138.0675 0.5
142.9492 C5H4Br+ 1 142.9491 1.06
147.044 C9H7O2+ 1 147.0441 -0.04
148.0519 C9H8O2+ 1 148.0519 0.2
149.0599 C9H9O2+ 1 149.0597 1.17
150.0311 C8H6O3+ 1 150.0311 -0.04
151.039 C8H7O3+ 1 151.039 0.39
153.0546 C8H9O3+ 1 153.0546 0.06
155.957 C6H5Br+ 1 155.9569 0.43
163.0389 C9H7O3+ 1 163.039 -0.56
164.0469 C9H8O3+ 1 164.0468 0.33
165.0547 C9H9O3+ 1 165.0546 0.42
166.0625 C9H10O3+ 1 166.0624 0.33
168.0417 C8H8O4+ 1 168.0417 -0.18
168.9648 C7H6Br+ 1 168.9647 0.07
170.98 C7H8Br+ 1 170.9804 -2.27
176.0468 C10H8O3+ 1 176.0468 -0.15
179.0339 C9H7O4+ 1 179.0339 -0.2
181.0495 C9H9O4+ 1 181.0495 -0.14
182.9441 C7H4BrO+ 1 182.944 0.47
183.9519 C7H5BrO+ 1 183.9518 0.28
186.9754 C7H8BrO+ 1 186.9753 0.52
191.0337 C10H7O4+ 1 191.0339 -0.81
193.0497 C10H9O4+ 1 193.0495 0.65
194.0575 C10H10O4+ 1 194.0574 0.82
196.9709 C7H6BrN2+ 1 196.9709 0.02
198.9754 C8H8BrO+ 1 198.9753 0.69
209.081 C11H13O4+ 1 209.0808 0.84
211.9467 C8H5BrO2+ 1 211.9467 -0.3
226.9703 C9H8BrO2+ 1 226.9702 0.18
229.9575 C8H7BrO3+ 1 229.9573 0.71
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
63.0229 488589.3 16
65.0386 1861613.9 63
66.0464 2540957.9 86
67.0542 1749321.3 59
77.0385 1740052.3 59
78.0464 1796868.2 61
79.0542 3434536.4 116
80.0621 609657.3 20
81.0335 619934.8 21
81.0699 909776.5 30
89.0386 10870094.3 369
90.0464 29399593.1 999
91.0542 25340357 861
92.062 6304324.3 214
93.0336 181272.3 6
93.0699 111542.5 3
94.0414 1183098.9 40
95.0491 13600712.6 462
102.0464 139158.1 4
105.0335 17899907.1 608
105.0447 2251979 76
106.0414 1852533.6 62
107.0492 3432827.7 116
108.0206 448178.0736 15
108.057 3294378.3 111
109.0648 3127282.1 106
110.0728 115233.5 3
118.0412 1450085.1 49
119.0491 3846360.9 130
120.057 5939220.9 201
121.0284 1093068.4 37
121.0646 845901.1 28
122.0362 1261822.5 42
123.044 6297744.5 213
124.052 615433 20
133.0286 990465.6 33
134.0364 1102614.7 37
135.0441 6760001.5 229
136.052 4089430.7 138
137.0597 2862512.6 97
138.0676 165545.4 5
142.9492 476280.7 16
147.044 1924278.8 65
148.0519 3241852.6 110
149.0599 387995.7 13
150.0311 1288795 43
151.039 10358031.2 351
153.0546 375035.4 12
155.957 2455370.9 83
163.0389 2157499.2 73
164.0469 439456.9 14
165.0547 14983742.4 509
166.0261 440639.2089 14
166.0625 4361316.6 148
168.0417 1210985 41
168.9648 19136153.2 650
170.98 178172.6 6
176.0468 632491.3 21
179.0339 1378425.8 46
181.0495 2075184.4 70
182.9441 12797243.3 434
183.9519 22745763.2 772
186.9754 1012136.3 34
191.0337 573485.4 19
193.0497 1909665.9 64
194.0575 486094 16
196.9709 2139458.3 72
198.9754 122531.9 4
209.0445 489373.1466 16
209.081 478359.3 16
211.9467 1623456.5 55
226.9703 4373017.9 148
229.9575 4364986.9 148
//
