MassBank Record: MSBNK-RIKEN_NPDepo-NGA00770
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00770
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans
CH$NAME: Rotenone
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C23H22O6
CH$EXACT_MASS: 394.4282
CH$SMILES: CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
CH$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/t16-,20-,21+/m1/s1
CH$LINK: CAS
83-79-4
CH$LINK: CHEMSPIDER
6500
CH$LINK: INCHIKEY
JUVIOZPCNVVQFO-HBGVWJBISA-N
CH$LINK: PUBCHEM
CID:6758
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0569000000-3c79af4bf05fb9576a22
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
166.6 1.66 1
166.7 3.14 3
166.8 5.36 5
166.9 7.88 7
167.0 9.9 9
167.1 10.72 10
167.2 10.17 10
167.3 8.44 8
167.4 5.91 5
167.5 3.12 3
178.6 1.74 1
178.7 2.89 2
178.8 5.16 5
178.9 7.96 7
179.0 10.08 10
179.1 10.76 10
179.2 10.07 10
179.3 8.37 8
179.4 5.9 5
179.5 3.12 3
188.7 2.4 2
188.8 4.06 4
188.9 6.37 6
189.0 8.52 8
189.1 9.72 9
189.2 9.73 9
189.3 8.61 8
189.4 6.49 6
189.5 3.79 3
191.5 5.2 5
191.6 6.34 6
191.7 10.01 9
191.8 16.61 16
191.9 24.5 24
192.0 30.95 30
192.1 33.96 33
192.2 32.83 32
192.3 27.73 27
192.4 19.58 19
192.5 10.58 10
192.6 3.7 3
202.5 1.85 1
202.6 3.12 3
202.7 5.57 5
202.8 9.41 9
202.9 13.6 13
203.0 16.55 16
203.1 17.55 17
203.2 16.93 16
203.3 14.85 14
203.4 11.09 11
203.5 6.22 6
203.6 1.95 1
212.3 1.16 1
212.4 2.7 2
212.5 4.7 4
212.6 7.25 7
212.7 11.65 11
212.8 19.42 19
212.9 29.87 29
213.0 39.45 39
213.1 44.48 44
213.2 43.94 43
213.3 38.83 38
213.4 30.06 30
213.5 18.77 18
213.6 7.85 7
213.7 0.95 0
240.6 1.97 1
240.7 3.44 3
240.8 6.17 6
240.9 9.45 9
241.0 11.85 11
241.1 12.48 12
241.2 11.54 11
241.3 9.61 9
241.4 7.0 6
241.5 4.04 4
241.6 1.48 1
366.7 1.86 1
366.8 3.0 2
366.9 4.4 4
367.0 5.65 5
367.1 6.38 6
367.2 6.5 6
367.3 5.98 5
367.4 4.74 4
367.5 2.89 2
394.3 1.59 1
394.4 3.72 3
394.5 7.7 7
394.6 14.81 14
394.7 27.07 27
394.8 45.32 45
394.9 66.75 66
395.0 85.74 85
395.1 97.51 97
395.2 100.0 99
395.3 92.13 92
395.4 73.13 73
395.5 46.01 45
395.6 19.37 19
395.7 2.52 2
//
system version 2.2.8-SNAPSHOT