ACCESSION: MSBNK-Eawag-EQ01130708
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-00ou-9500000000-11d2f6b748e37291e69f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.82
51.0229 C4H3+ 1 51.0229 -1.32
52.0309 C4H4+ 1 52.0308 2.02
53.0023 C3HO+ 1 53.0022 1.72
53.0386 C4H5+ 1 53.0386 -0.31
55.0178 C3H3O+ 1 55.0178 -0.19
63.0229 C5H3+ 1 63.0229 -0.63
64.0308 C5H4+ 1 64.0308 0.71
65.0385 C5H5+ 1 65.0386 -0.75
66.0464 C5H6+ 1 66.0464 0.04
67.0542 C5H7+ 1 67.0542 -0.58
68.9971 C3HO2+ 1 68.9971 -0.75
76.031 C6H4+ 1 76.0308 3.72
77.0385 C6H5+ 1 77.0386 -1.04
78.0464 C6H6+ 1 78.0464 -0.59
79.0179 C5H3O+ 1 79.0178 1.02
79.0542 C6H7+ 1 79.0542 -0.44
81.0337 C5H5O+ 1 81.0335 2.32
89.0386 C7H5+ 1 89.0386 -0.26
90.0465 C7H6+ 1 90.0464 0.7
91.0542 C7H7+ 1 91.0542 -0.46
92.0257 C6H4O+ 1 92.0257 0.49
94.0414 C6H6O+ 1 94.0413 0.51
95.0491 C6H7O+ 1 95.0491 -0.93
102.0462 C8H6+ 1 102.0464 -1.89
103.0542 C8H7+ 1 103.0542 -0.67
105.0336 C7H5O+ 1 105.0335 1.45
106.0412 C7H6O+ 1 106.0413 -1.4
107.0124 C6H3O2+ 1 107.0128 -2.98
107.0492 C7H7O+ 1 107.0491 0.5
115.0542 C9H7+ 1 115.0542 -0.55
118.0413 C8H6O+ 1 118.0413 0.2
119.0492 C8H7O+ 1 119.0491 0.48
121.0282 C7H5O2+ 1 121.0284 -1.75
127.0545 C10H7+ 1 127.0542 2.27
128.0618 C10H8+ 1 128.0621 -1.92
130.0418 C9H6O+ 1 130.0413 3.47
131.0492 C9H7O+ 1 131.0491 0.65
133.0285 C8H5O2+ 1 133.0284 1.07
135.0444 C8H7O2+ 1 135.0441 2.42
139.0545 C11H7+ 1 139.0542 1.66
141.0699 C11H9+ 1 141.0699 -0.11
146.0362 C9H6O2+ 1 146.0362 -0.09
147.0438 C9H7O2+ 1 147.0441 -1.64
152.062 C12H8+ 1 152.0621 -0.27
161.0598 C10H9O2+ 1 161.0597 0.55
165.0698 C13H9+ 1 165.0699 -0.23
169.0645 C12H9O+ 1 169.0648 -1.7
175.0388 C10H7O3+ 1 175.039 -1.15
202.078 C16H10+ 1 202.0777 1.62
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
50.0151 178816.8 54
51.0229 1656616.1 501
52.0309 180936.7 54
53.0023 299897.9 90
53.0386 1171515 354
55.0178 342005.8 103
63.0229 528111.8 159
64.0308 279006.8 84
65.0385 2843411.5 860
66.0464 781465.6 236
67.0542 120525 36
68.9971 460988.2 139
76.031 134285.9 40
77.0385 3301852.8 999
78.0464 1374793.8 415
79.0179 145404.3 43
79.0542 1250020.6 378
81.0337 290677.2 87
89.0386 1638076.9 495
90.0465 605690.4 183
91.0542 2994887.8 906
92.0257 263402.1 79
94.0414 237013.3 71
95.0491 996230.3 301
102.0462 649714.5 196
103.0542 752015.9 227
105.0336 997516.8 301
106.0412 220545.3 66
107.0124 132855.7 40
107.0492 1184750.4 358
115.0542 2168933.8 656
118.0413 770873.4 233
119.0492 287459.2 86
121.0282 202749.8 61
127.0545 270361.8 81
128.0618 771141.8 233
130.0418 232791.5 70
131.0492 322258.7 97
133.0285 230591.5 69
135.0444 350361.2 106
139.0545 135093.7 40
141.0699 712132.6 215
146.0362 154907.1 46
147.0438 1018069.4 308
152.062 674552.8 204
161.0598 95997.8 29
165.0698 369957.2 111
169.0645 466239.6 141
175.0388 119696.3 36
202.078 128769.1 38
//
