ACCESSION: MSBNK-Eawag-EQ01130707
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11307
CH$NAME: Rotenone
CH$NAME: 5`beta-Rotenone
CH$NAME: 16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H22O6
CH$EXACT_MASS: 394.1416
CH$SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
CH$IUPAC: InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3
CH$LINK: CAS
83-79-4
CH$LINK: PUBCHEM
CID:5102
CH$LINK: INCHIKEY
JUVIOZPCNVVQFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4923
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.235 min
MS$FOCUSED_ION: BASE_PEAK 372.0284
MS$FOCUSED_ION: PRECURSOR_M/Z 395.1489
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-05r4-6900000000-5d7a9ed45b8a25012a32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.39
53.0385 C4H5+ 1 53.0386 -0.6
55.0178 C3H3O+ 1 55.0178 0.02
63.0229 C5H3+ 1 63.0229 -0.33
65.0386 C5H5+ 1 65.0386 -0.39
66.0464 C5H6+ 1 66.0464 -0.31
67.0542 C5H7+ 1 67.0542 -0.47
68.9973 C3HO2+ 1 68.9971 3.01
77.0386 C6H5+ 1 77.0386 -0.24
78.0464 C6H6+ 1 78.0464 0.2
79.0542 C6H7+ 1 79.0542 -0.15
80.0621 C6H8+ 1 80.0621 1.05
81.0335 C5H5O+ 1 81.0335 0.34
81.07 C6H9+ 1 81.0699 1.65
89.0384 C7H5+ 1 89.0386 -2.06
90.0463 C7H6+ 1 90.0464 -0.66
91.0542 C7H7+ 1 91.0542 -0.46
92.0255 C6H4O+ 1 92.0257 -1.58
93.0335 C6H5O+ 1 93.0335 0.01
93.07 C7H9+ 1 93.0699 1.31
94.0413 C6H6O+ 1 94.0413 -0.55
95.0492 C6H7O+ 1 95.0491 1
96.0572 C6H8O+ 1 96.057 2.83
102.0465 C8H6+ 1 102.0464 1.1
103.0542 C8H7+ 1 103.0542 0
104.0624 C8H8+ 1 104.0621 3.55
105.0337 C7H5O+ 1 105.0335 1.53
105.0695 C8H9+ 1 105.0699 -3.35
106.0415 C7H6O+ 1 106.0413 1.48
107.013 C6H3O2+ 1 107.0128 2.22
107.0491 C7H7O+ 1 107.0491 -0.21
108.0569 C7H8O+ 1 108.057 -0.38
109.0284 C6H5O2+ 1 109.0284 0.36
115.0542 C9H7+ 1 115.0542 0.12
117.0696 C9H9+ 1 117.0699 -2.24
118.0413 C8H6O+ 1 118.0413 -0.51
119.0496 C8H7O+ 1 119.0491 4.26
121.0286 C7H5O2+ 1 121.0284 1.46
121.0648 C8H9O+ 1 121.0648 0.13
127.0542 C10H7+ 1 127.0542 -0.26
128.0619 C10H8+ 1 128.0621 -1.2
129.0699 C10H9+ 1 129.0699 -0.12
130.0415 C9H6O+ 1 130.0413 1.59
131.0492 C9H7O+ 1 131.0491 0.19
132.0568 C9H8O+ 1 132.057 -1.31
133.0281 C8H5O2+ 1 133.0284 -2.6
134.0368 C8H6O2+ 1 134.0362 4.14
135.0442 C8H7O2+ 1 135.0441 1.06
141.0699 C11H9+ 1 141.0699 0.33
144.0571 C10H8O+ 1 144.057 1.01
145.0653 C10H9O+ 1 145.0648 3.42
146.0365 C9H6O2+ 1 146.0362 1.79
147.0439 C9H7O2+ 1 147.0441 -1.02
149.0592 C9H9O2+ 1 149.0597 -3.14
151.0755 C9H11O2+ 1 151.0754 0.97
152.0621 C12H8+ 1 152.0621 0.54
153.0698 C12H9+ 1 153.0699 -0.75
159.0441 C10H7O2+ 1 159.0441 0.15
161.06 C10H9O2+ 1 161.0597 2.07
165.0693 C13H9+ 1 165.0699 -3.66
169.0645 C12H9O+ 1 169.0648 -1.98
175.0394 C10H7O3+ 1 175.039 2.34
195.0809 C14H11O+ 1 195.0804 2.48
197.0599 C13H9O2+ 1 197.0597 0.9
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
51.0229 478347.1 179
53.0385 798669.4 298
55.0178 305680.2 114
63.0229 134189.2 50
65.0386 1423606.4 532
66.0464 810245.6 303
67.0542 135576.1 50
68.9973 274278.1 102
77.0386 2478413.8 927
78.0464 901019.4 337
79.0542 1328313.2 497
80.0621 151915.4 56
81.0335 283400.5 106
81.07 195623.3 73
89.0384 433748.1 162
90.0463 792386.6 296
91.0542 2668581.5 999
92.0255 376058.5 140
93.0335 335610.9 125
93.07 102814.8 38
94.0413 392905.3 147
95.0492 723869.1 270
96.0572 104718.2 39
102.0465 261458.4 97
103.0542 1044463.4 391
104.0624 134806.5 50
105.0337 965178.8 361
105.0695 175215.2 65
106.0415 376540.8 140
107.013 188438.1 70
107.0491 1884848.2 705
108.0569 275414.8 103
109.0284 228620.9 85
115.0542 1206789.1 451
117.0696 117896.1 44
118.0413 674381.8 252
119.0496 404424.9 151
121.0286 301613.8 112
121.0648 570926.6 213
127.0542 221749.7 83
128.0619 862622.7 322
129.0699 171871.9 64
130.0415 233687.5 87
131.0492 518599.2 194
132.0568 189637.1 70
133.0281 439548.9 164
134.0368 147964.4 55
135.0442 622748.9 233
141.0699 825728.4 309
144.0571 273862.4 102
145.0653 85532 32
146.0365 277335 103
147.0439 2092388.9 783
149.0592 133395 49
151.0755 305130 114
152.0621 895919.9 335
153.0698 215017.4 80
159.0441 315574 118
161.06 502629.5 188
165.0693 398208.2 149
169.0645 1172104.8 438
175.0394 303104.7 113
195.0809 89973.4 33
197.0599 360737.1 135
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