ACCESSION: MSBNK-Eawag-EQ01130706
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-002f-2900000000-76b4a9954257957c9e81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.97
55.0178 C3H3O+ 1 55.0178 -1.3
65.0385 C5H5+ 1 65.0386 -0.51
66.0463 C5H6+ 1 66.0464 -1.35
68.9972 C3HO2+ 1 68.9971 1.02
77.0385 C6H5+ 1 77.0386 -0.84
78.0465 C6H6+ 1 78.0464 0.98
79.0541 C6H7+ 1 79.0542 -1.21
80.0621 C6H8+ 1 80.0621 0.57
81.0335 C5H5O+ 1 81.0335 0.06
81.0699 C6H9+ 1 81.0699 -0.14
90.0465 C7H6+ 1 90.0464 1.29
91.0541 C7H7+ 1 91.0542 -1.05
92.0256 C6H4O+ 1 92.0257 -0.75
93.0335 C6H5O+ 1 93.0335 0.09
93.07 C7H9+ 1 93.0699 0.82
94.0413 C6H6O+ 1 94.0413 0.26
95.0491 C6H7O+ 1 95.0491 -0.85
96.0569 C6H8O+ 1 96.057 -0.66
103.0543 C8H7+ 1 103.0542 0.89
105.0334 C7H5O+ 1 105.0335 -0.58
105.0697 C8H9+ 1 105.0699 -1.53
106.0413 C7H6O+ 1 106.0413 -0.47
107.0491 C7H7O+ 1 107.0491 -0.64
108.0569 C7H8O+ 1 108.057 -0.52
109.0283 C6H5O2+ 1 109.0284 -0.76
109.0648 C7H9O+ 1 109.0648 -0.06
115.0541 C9H7+ 1 115.0542 -1.28
117.07 C9H9+ 1 117.0699 1.48
118.0411 C8H6O+ 1 118.0413 -1.54
119.0489 C8H7O+ 1 119.0491 -2.08
119.0854 C9H11+ 1 119.0855 -1.19
120.0573 C8H8O+ 1 120.057 2.66
121.0282 C7H5O2+ 1 121.0284 -1.31
121.0648 C8H9O+ 1 121.0648 -0.31
122.0362 C7H6O2+ 1 122.0362 0.03
124.0516 C7H8O2+ 1 124.0519 -2.04
128.0618 C10H8+ 1 128.0621 -1.8
129.0696 C10H9+ 1 129.0699 -1.78
131.0495 C9H7O+ 1 131.0491 2.75
132.0574 C9H8O+ 1 132.057 3.54
133.0287 C8H5O2+ 1 133.0284 1.87
133.0648 C9H9O+ 1 133.0648 0.2
134.0363 C8H6O2+ 1 134.0362 0.61
135.0441 C8H7O2+ 1 135.0441 0.27
136.052 C8H8O2+ 1 136.0519 0.61
139.0755 C8H11O2+ 1 139.0754 0.92
142.0777 C11H10+ 1 142.0777 0.11
144.057 C10H8O+ 1 144.057 -0.05
145.0651 C10H9O+ 1 145.0648 1.95
147.0439 C9H7O2+ 1 147.0441 -1.02
147.0805 C10H11O+ 1 147.0804 0.17
148.0517 C9H8O2+ 1 148.0519 -0.9
149.0594 C9H9O2+ 1 149.0597 -2.22
150.0681 C9H10O2+ 1 150.0675 3.81
151.0753 C9H11O2+ 1 151.0754 -0.25
152.0618 C12H8+ 1 152.0621 -1.47
159.0438 C10H7O2+ 1 159.0441 -1.68
160.0518 C10H8O2+ 1 160.0519 -0.22
161.0234 C9H5O3+ 1 161.0233 0.51
161.0596 C10H9O2+ 1 161.0597 -0.39
162.068 C10H10O2+ 1 162.0675 3.02
163.0388 C9H7O3+ 1 163.039 -1.33
165.07 C13H9+ 1 165.0699 0.5
169.0645 C12H9O+ 1 169.0648 -1.43
170.0724 C12H10O+ 1 170.0726 -1.04
171.0443 C11H7O2+ 1 171.0441 1.45
173.0597 C11H9O2+ 1 173.0597 -0.2
175.0387 C10H7O3+ 1 175.039 -1.32
176.0471 C10H8O3+ 1 176.0468 1.48
177.0547 C10H9O3+ 1 177.0546 0.46
185.0599 C12H9O2+ 1 185.0597 1.18
191.0702 C11H11O3+ 1 191.0703 -0.47
195.0802 C14H11O+ 1 195.0804 -1.12
198.0674 C13H10O2+ 1 198.0675 -0.78
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0385 245736.9 110
55.0178 375570.2 168
65.0385 332966.9 149
66.0463 482427.8 216
68.9972 95650 43
77.0385 1028474.2 462
78.0465 165933.2 74
79.0541 1161356.1 522
80.0621 87204.6 39
81.0335 153458.6 68
81.0699 409390 184
90.0465 252107.1 113
91.0541 1949889.8 876
92.0256 279002.2 125
93.0335 271676.1 122
93.07 295752.2 132
94.0413 449880.4 202
95.0491 464650 208
96.0569 293038.4 131
103.0543 925806.8 416
105.0334 467557.6 210
105.0697 514564.7 231
106.0413 252374 113
107.0491 1031381.8 463
108.0569 552122.3 248
109.0283 239958.1 107
109.0648 313920.3 141
115.0541 409965.2 184
117.07 135304.4 60
118.0411 508177.2 228
119.0489 479548.9 215
119.0854 124281.9 55
120.0573 163999.2 73
121.0282 160379.2 72
121.0648 1199737.1 539
122.0362 151696.6 68
124.0516 388766.2 174
128.0618 725373.8 326
129.0696 415421.6 186
131.0495 395839.9 177
132.0574 146086 65
133.0287 540987.4 243
133.0648 527317.2 237
134.0363 138224.2 62
135.0441 703059.4 316
136.052 221769.6 99
139.0755 223904 100
142.0777 313332.8 140
144.057 243433.2 109
145.0651 116602.8 52
147.0439 1509155.2 678
147.0805 231078 103
148.0517 420573.4 189
149.0594 446212.5 200
150.0681 161682.6 72
151.0753 1544223.4 694
152.0618 718457 322
159.0438 763473.7 343
160.0518 301405.2 135
161.0234 320214.8 143
161.0596 1091104.6 490
162.068 284608.8 127
163.0388 156595.5 70
165.07 229358.2 103
169.0645 1244469.4 559
170.0724 557173 250
171.0443 108070.8 48
173.0597 162810.8 73
175.0387 229794.8 103
176.0471 343633.4 154
177.0547 885226.9 397
185.0599 114386.9 51
191.0702 2222148 999
195.0802 979707.2 440
198.0674 883748.6 397
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