ACCESSION: MSBNK-Eawag-EQ306305
RECORD_TITLE: Metrafenone; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$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$SPLASH: splash10-014l-2910000000-0dbcb6e21018c0d413fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0229 C5H3+ 1 63.0229 -1.06
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.58
67.0543 C5H7+ 1 67.0542 0.65
77.0384 C6H5+ 1 77.0386 -2.16
78.0464 C6H6+ 1 78.0464 0.36
79.0542 C6H7+ 1 79.0542 -0.21
80.0621 C6H8+ 1 80.0621 0.73
81.0336 C5H5O+ 1 81.0335 0.97
81.07 C6H9+ 1 81.0699 0.9
89.0386 C7H5+ 1 89.0386 0.26
90.0464 C7H6+ 1 90.0464 0.32
91.0542 C7H7+ 1 91.0542 0.04
92.062 C7H8+ 1 92.0621 -0.02
93.0335 C6H5O+ 1 93.0335 -0.12
93.0699 C7H9+ 1 93.0699 0.25
94.0413 C6H6O+ 1 94.0413 -0.07
95.0492 C6H7O+ 1 95.0491 0.2
102.0468 C8H6+ 1 102.0464 3.9
105.0335 C7H5O+ 1 105.0335 0.27
105.0448 C6H5N2+ 1 105.0447 0.91
106.0415 C7H6O+ 1 106.0413 1.73
107.0492 C7H7O+ 1 107.0491 0.18
108.057 C7H8O+ 1 108.057 0.59
109.0648 C7H9O+ 1 109.0648 0.35
118.0414 C8H6O+ 1 118.0413 0.88
119.0492 C8H7O+ 1 119.0491 0.49
120.057 C8H8O+ 1 120.057 0.11
121.0285 C7H5O2+ 1 121.0284 0.53
121.0649 C8H9O+ 1 121.0648 0.9
122.0362 C7H6O2+ 1 122.0362 -0.5
122.0727 C8H10O+ 1 122.0726 0.77
123.044 C7H7O2+ 1 123.0441 -0.29
124.052 C7H8O2+ 1 124.0519 1.12
133.0283 C8H5O2+ 1 133.0284 -0.42
134.0364 C8H6O2+ 1 134.0362 1.19
135.0441 C8H7O2+ 1 135.0441 0.47
136.052 C8H8O2+ 1 136.0519 0.65
137.0598 C8H9O2+ 1 137.0597 0.54
138.0677 C8H10O2+ 1 138.0675 0.93
142.9493 C5H4Br+ 1 142.9491 1.62
147.0441 C9H7O2+ 1 147.0441 0.16
148.0519 C9H8O2+ 1 148.0519 0.4
149.0596 C9H9O2+ 1 149.0597 -0.58
150.0313 C8H6O3+ 1 150.0311 1.3
151.039 C8H7O3+ 1 151.039 0.39
153.0547 C8H9O3+ 1 153.0546 0.26
155.957 C6H5Br+ 1 155.9569 0.3
163.0391 C9H7O3+ 1 163.039 0.67
164.0469 C9H8O3+ 1 164.0468 0.33
165.0548 C9H9O3+ 1 165.0546 0.78
166.0625 C9H10O3+ 1 166.0624 0.63
168.0418 C8H8O4+ 1 168.0417 0.71
168.9648 C7H6Br+ 1 168.9647 0.3
170.9801 C7H8Br+ 1 170.9804 -1.63
176.0468 C10H8O3+ 1 176.0468 -0.03
177.0545 C10H9O3+ 1 177.0546 -0.85
179.034 C9H7O4+ 1 179.0339 0.64
181.0496 C9H9O4+ 1 181.0495 0.25
182.9441 C7H4BrO+ 1 182.944 0.47
183.9519 C7H5BrO+ 1 183.9518 0.55
186.9754 C7H8BrO+ 1 186.9753 0.52
191.0335 C10H7O4+ 1 191.0339 -1.75
193.0497 C10H9O4+ 1 193.0495 0.75
194.0575 C10H10O4+ 1 194.0574 0.67
196.9709 C7H6BrN2+ 1 196.9709 0.17
198.9753 C8H8BrO+ 1 198.9753 0.23
209.081 C11H13O4+ 1 209.0808 0.6
211.9468 C8H5BrO2+ 1 211.9467 0.17
226.9703 C9H8BrO2+ 1 226.9702 0.23
229.9575 C8H7BrO3+ 1 229.9573 0.84
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
63.0229 191831.5 6
65.0386 1077586.7 34
66.0464 1936003.8 62
67.0543 818740.8 26
77.0384 604601.2 19
78.0464 878166.8 28
79.0542 1200252.4 38
80.0621 496957.6 16
81.0336 115760 3
81.07 156043.3 5
89.0386 5847560.9 189
90.0464 19137483.2 619
91.0542 17632673.8 570
92.062 8296500.4 268
93.0335 149493.5 4
93.0699 195926.9 6
94.0413 893242.9 28
95.0492 5343261.6 173
102.0468 84909.2 2
105.0335 9952301.8 322
105.0448 912928.7 29
106.0415 1115475.8 36
107.0492 2177875.1 70
108.057 3041481.6 98
109.0648 2330393.7 75
118.0414 907730 29
119.0492 3110227.6 100
120.057 11521807.9 373
121.0285 643933.5 20
121.0649 631514.3 20
122.0362 472571.7 15
122.0727 102294.9 3
123.044 4198121.9 135
124.052 393940.3 12
133.0283 756064.3 24
134.0364 951662.5 30
135.0441 5096956.2 165
136.052 5970733.9 193
137.0598 3384229 109
138.0677 625307 20
142.9493 130840.8 4
147.0441 1542755.2 49
148.0519 7941608.7 257
149.0596 777416.1 25
150.0313 559881.3 18
151.039 9538941.9 308
153.0547 1098211.4 35
155.957 1329606.8 43
163.0391 2614755.1 84
164.0469 845703.4 27
165.0548 21677568.5 701
166.0625 15708465.2 508
168.0418 845578.3 27
168.9648 30853996.7 999
170.9801 649872.1 21
176.0468 2298446.7 74
177.0545 150894.7 4
179.034 2660219.3 86
181.0496 6617672.5 214
182.9441 6560412.4 212
183.9519 27387684.4 886
186.9754 3183636.6 103
191.0335 180912.2 5
193.0497 2000346.8 64
194.0575 3649195.5 118
196.9709 6928632.3 224
198.9753 171937.1 5
209.081 5184141.4 167
211.9468 3543613.1 114
226.9703 21567744 698
229.9575 8648807.9 280
//
