ACCESSION: MSBNK-Eawag-EQ01130702
RECORD_TITLE: Rotenone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-01ow-0879000000-b55342c440a5a60f2dd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0752 C8H11O2+ 1 139.0754 -1.39
155.0702 C8H11O3+ 1 155.0703 -0.34
161.0596 C10H9O2+ 1 161.0597 -0.39
167.0701 C9H11O3+ 1 167.0703 -1.2
175.0752 C11H11O2+ 1 175.0754 -0.67
179.07 C10H11O3+ 1 179.0703 -1.72
189.0908 C12H13O2+ 1 189.091 -1.12
191.0701 C11H11O3+ 1 191.0703 -1.03
192.0779 C11H12O3+ 1 192.0781 -1.17
193.0853 C11H13O3+ 1 193.0859 -3.2
203.0702 C12H11O3+ 1 203.0703 -0.57
213.0909 C14H13O2+ 1 213.091 -0.61
219.0653 C12H11O4+ 1 219.0652 0.65
220.0734 C12H12O4+ 1 220.073 1.91
241.0858 C15H13O3+ 1 241.0859 -0.7
367.1535 C22H23O5+ 1 367.154 -1.47
377.1378 C23H21O5+ 1 377.1384 -1.5
395.1488 C23H23O6+ 1 395.1489 -0.38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
139.0752 736751.7 46
155.0702 112035 7
161.0596 137680.5 8
167.0701 2889177.8 184
175.0752 192795.4 12
179.07 2006033.9 127
189.0908 1916836.6 122
191.0701 872473.1 55
192.0779 6164412.5 392
193.0853 941534.8 60
203.0702 3410833.5 217
213.0909 8276180.5 527
219.0653 198259.7 12
220.0734 188706.9 12
241.0858 2267872.2 144
367.1535 1819574 115
377.1378 288933.3 18
395.1488 15671076 999
//
