MassBank Record: MSBNK-RIKEN_NPDepo-NGA00769
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00769
RECORD_TITLE: Rotenone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: splash10-03dl-0950000000-03f9d22fc5391b7e8fc4
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
138.4 1.17 1
138.5 2.56 2
138.6 4.99 4
138.7 8.68 8
138.8 13.6 13
138.9 18.83 18
139.0 22.69 22
139.1 24.01 23
139.2 22.89 22
139.3 19.78 19
139.4 14.71 14
139.5 8.35 8
139.6 2.72 2
146.6 1.96 1
146.7 3.55 3
146.8 5.77 5
146.9 8.02 8
147.0 9.55 9
147.1 9.93 9
147.2 9.09 9
147.3 7.12 7
147.4 4.43 4
150.7 2.64 2
150.8 3.92 3
150.9 5.15 5
151.0 5.93 5
151.1 6.13 6
151.2 5.78 5
151.3 4.86 4
151.4 3.42 3
160.7 2.7 2
160.8 4.32 4
160.9 6.08 6
161.0 7.35 7
161.1 7.67 7
161.2 7.05 7
161.3 5.72 5
161.4 4.0 3
166.4 1.59 1
166.5 2.94 2
166.6 5.13 5
166.7 8.46 8
166.8 12.82 12
166.9 17.49 17
167.0 21.3 21
167.1 23.22 23
167.2 22.76 22
167.3 19.81 19
167.4 14.55 14
167.5 8.03 8
167.6 2.39 2
178.5 3.33 3
178.6 4.65 4
178.7 8.14 8
178.8 14.51 14
178.9 22.46 22
179.0 28.94 28
179.1 31.44 31
179.2 29.6 29
179.3 24.4 24
179.4 17.0 16
179.5 8.94 8
179.6 2.53 2
188.5 2.76 2
188.6 4.05 4
188.7 6.24 6
188.8 9.98 9
188.9 14.78 14
189.0 18.87 18
189.1 20.7 20
189.2 19.99 19
189.3 17.21 17
189.4 12.71 12
189.5 7.25 7
189.6 2.46 2
190.4 1.72 1
190.5 2.87 2
190.6 4.45 4
190.7 7.29 7
190.8 12.07 12
190.9 18.02 18
191.0 22.94 22
191.1 24.98 24
191.2 24.05 24
191.3 21.29 21
191.5 16.23 16
191.6 19.54 19
191.7 31.04 31
191.8 49.65 49
191.9 69.36 69
192.0 83.48 83
192.1 89.09 89
192.2 86.55 86
192.3 75.94 75
192.4 57.02 56
192.5 33.33 33
192.6 12.99 12
194.5 1.77 1
194.6 3.45 3
194.7 6.27 6
194.8 10.21 10
194.9 14.42 14
195.0 17.55 17
195.1 18.7 18
195.2 17.68 17
195.3 14.62 14
195.4 9.92 9
195.5 4.83 4
195.6 1.09 1
197.7 2.45 2
197.8 3.77 3
197.9 5.31 5
198.0 6.87 6
198.1 8.01 8
198.2 8.13 8
198.3 6.9 6
198.4 4.62 4
198.5 2.23 2
202.3 1.16 1
202.4 2.53 2
202.5 4.74 4
202.6 8.78 8
202.7 16.05 16
202.8 26.43 26
202.9 37.27 37
203.0 44.96 44
203.1 47.6 47
203.2 45.27 45
203.3 38.37 38
203.4 27.5 27
203.5 14.99 14
203.6 4.83 4
212.2 1.14 1
212.3 2.91 2
212.4 6.0 5
212.5 9.96 9
212.6 15.46 15
212.7 25.8 25
212.8 44.18 44
212.9 68.17 68
213.0 89.38 89
213.1 100.0 99
213.2 98.02 97
213.3 84.93 84
213.4 62.72 62
213.5 35.85 35
213.6 12.59 12
213.7 0.61 0
240.5 2.13 2
240.6 3.71 3
240.7 6.03 6
240.8 9.12 9
240.9 12.45 12
241.0 15.11 15
241.1 16.28 16
241.2 15.7 15
241.3 13.38 13
241.4 9.49 9
241.5 4.9 4
241.6 1.2 1
394.7 2.56 2
394.8 4.21 4
394.9 6.02 6
395.0 7.54 7
395.1 8.61 8
395.2 9.13 9
395.3 8.69 8
395.4 6.89 6
395.5 4.09 4
//
system version 2.2.8-SNAPSHOT