ACCESSION: MSBNK-Eawag-EQ01130709
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0gdi-9200000000-ca5f7c77e0e3c3babc4f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.74
51.0229 C4H3+ 1 51.0229 -1.02
52.0308 C4H4+ 1 52.0308 0.7
53.0021 C3HO+ 1 53.0022 -1.01
53.0385 C4H5+ 1 53.0386 -2.04
55.0179 C3H3O+ 1 55.0178 0.3
63.0229 C5H3+ 1 63.0229 -0.39
64.0308 C5H4+ 1 64.0308 0.6
65.0385 C5H5+ 1 65.0386 -0.98
66.0463 C5H6+ 1 66.0464 -1.35
68.997 C3HO2+ 1 68.9971 -1.97
75.0229 C6H3+ 1 75.0229 0.26
76.0308 C6H4+ 1 76.0308 0.71
77.0385 C6H5+ 1 77.0386 -0.94
78.0463 C6H6+ 1 78.0464 -1.07
79.0178 C5H3O+ 1 79.0178 -0.91
79.0542 C6H7+ 1 79.0542 -0.44
81.0335 C5H5O+ 1 81.0335 -0.13
89.0385 C7H5+ 1 89.0386 -1.12
90.0462 C7H6+ 1 90.0464 -2.69
91.0542 C7H7+ 1 91.0542 -0.79
92.0256 C6H4O+ 1 92.0257 -0.92
94.0414 C6H6O+ 1 94.0413 0.75
95.0491 C6H7O+ 1 95.0491 -0.53
102.0462 C8H6+ 1 102.0464 -1.89
107.0494 C7H7O+ 1 107.0491 2.28
115.0541 C9H7+ 1 115.0542 -0.88
118.0411 C8H6O+ 1 118.0413 -1.41
119.0493 C8H7O+ 1 119.0491 1.5
126.0463 C10H6+ 1 126.0464 -0.99
127.0542 C10H7+ 1 127.0542 -0.32
128.062 C10H8+ 1 128.0621 -0.25
131.0493 C9H7O+ 1 131.0491 1.35
139.0543 C11H7+ 1 139.0542 0.78
141.0697 C11H9+ 1 141.0699 -1.08
147.0444 C9H7O2+ 1 147.0441 2.09
152.0621 C12H8+ 1 152.0621 0.44
165.0698 C13H9+ 1 165.0699 -0.33
169.0645 C12H9O+ 1 169.0648 -1.89
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.015 642982 176
51.0229 2582497.5 708
52.0308 317748.2 87
53.0021 422283.2 115
53.0385 1101479.1 302
55.0179 261859.4 71
63.0229 1174269.1 322
64.0308 300648.6 82
65.0385 3642953.8 999
66.0463 442872.1 121
68.997 571219 156
75.0229 225854.8 61
76.0308 371777.2 101
77.0385 3351893.8 919
78.0463 1490565.5 408
79.0178 304520.2 83
79.0542 755563.8 207
81.0335 166662 45
89.0385 2488668.2 682
90.0462 472000 129
91.0542 2075922.2 569
92.0256 227576.5 62
94.0414 335510.7 92
95.0491 1062950.4 291
102.0462 701519.9 192
107.0494 565205.4 154
115.0541 2325476 637
118.0411 624697.3 171
119.0493 97346.5 26
126.0463 216887.4 59
127.0542 135767.6 37
128.062 398553.2 109
131.0493 111630.8 30
139.0543 284348 77
141.0697 232236.1 63
147.0444 336994.3 92
152.0621 470507.7 129
165.0698 217647.5 59
169.0645 184943.8 50
//
