ACCESSION: MSBNK-Eawag-EQ01130703
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-01ox-0940000000-59e806ba1c3a055668d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0567 C7H8O+ 1 108.057 -2.64
109.0649 C7H9O+ 1 109.0648 1.34
121.0648 C8H9O+ 1 121.0648 0.07
124.0519 C7H8O2+ 1 124.0519 -0.19
133.0647 C9H9O+ 1 133.0648 -0.37
135.0442 C8H7O2+ 1 135.0441 1.29
137.0595 C8H9O2+ 1 137.0597 -1.73
139.0752 C8H11O2+ 1 139.0754 -0.84
147.0445 C9H7O2+ 1 147.0441 3.34
147.0805 C10H11O+ 1 147.0804 0.48
151.0753 C9H11O2+ 1 151.0754 -0.04
159.0444 C10H7O2+ 1 159.0441 2.45
161.0235 C9H5O3+ 1 161.0233 0.89
161.0599 C10H9O2+ 1 161.0597 1.12
162.0674 C10H10O2+ 1 162.0675 -0.56
165.0911 C10H13O2+ 1 165.091 0.34
167.0701 C9H11O3+ 1 167.0703 -0.84
167.0852 C13H11+ 1 167.0855 -2.01
171.0805 C12H11O+ 1 171.0804 0.41
177.0545 C10H9O3+ 1 177.0546 -0.75
179.0701 C10H11O3+ 1 179.0703 -1.21
185.0595 C12H9O2+ 1 185.0597 -1.29
185.0959 C13H13O+ 1 185.0961 -0.92
189.0908 C12H13O2+ 1 189.091 -1.12
191.0701 C11H11O3+ 1 191.0703 -0.79
192.078 C11H12O3+ 1 192.0781 -0.69
193.0857 C11H13O3+ 1 193.0859 -1.23
195.0807 C14H11O+ 1 195.0804 1.38
198.0674 C13H10O2+ 1 198.0675 -0.63
203.0701 C12H11O3+ 1 203.0703 -0.64
213.0909 C14H13O2+ 1 213.091 -0.33
219.0658 C12H11O4+ 1 219.0652 2.88
220.073 C12H12O4+ 1 220.073 -0.1
223.0754 C15H11O2+ 1 223.0754 0.38
241.0856 C15H13O3+ 1 241.0859 -1.4
367.153 C22H23O5+ 1 367.154 -2.72
377.1385 C23H21O5+ 1 377.1384 0.28
395.1487 C23H23O6+ 1 395.1489 -0.54
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
108.0567 145219.8 18
109.0649 192049.7 23
121.0648 113849.6 14
124.0519 364481.2 45
133.0647 238664.3 29
135.0442 520750.6 65
137.0595 436184.5 54
139.0752 2882412.8 360
147.0445 257730.5 32
147.0805 696173.6 86
151.0753 740274.2 92
159.0444 128152.6 16
161.0235 252869.7 31
161.0599 496318.3 62
162.0674 493667 61
165.0911 528769.1 66
167.0701 1991158.2 248
167.0852 115993.5 14
171.0805 266005.6 33
177.0545 633157.6 79
179.0701 2532819 316
185.0595 272710.1 34
185.0959 152633.2 19
189.0908 1356024 169
191.0701 1742855.4 217
192.078 7485748 935
193.0857 1135927 141
195.0807 1698748.2 212
198.0674 725196.4 90
203.0701 4366898 545
213.0909 7996825 999
219.0658 222169.8 27
220.073 273507.6 34
223.0754 185460.8 23
241.0856 894401.4 111
367.153 210595.8 26
377.1385 258438 32
395.1487 282503.1 35
//
