MassBank Record: MSBNK-RIKEN_NPDepo-NGA01869
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01869
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
CH$NAME: Machilin D
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C20H24O5
CH$EXACT_MASS: 344.4113
CH$SMILES: C/C=C/c1ccc(OC(C)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1
CH$IUPAC: InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13?,20-/m1/s1
CH$LINK: CAS
110269-53-9
CH$LINK: INCHIKEY
WCFYXOLUODJLKB-PFAYCKMXSA-N
CH$LINK: PUBCHEM
CID:16397289
AC$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+Na]+
PK$SPLASH: splash10-0079-0910000000-ddaaf904e1d94a2689e4
PK$NUM_PEAK: 218
PK$PEAK: m/z int. rel.int.
82.1 8.07 8
82.2 8.8 8
82.3 10.87 10
82.4 13.53 13
82.5 14.22 14
82.6 11.98 11
82.7 8.98 8
91.1 9.56 9
91.2 10.75 10
91.3 13.98 13
91.4 15.79 15
91.5 13.55 13
91.6 9.44 9
104.5 7.42 7
104.6 10.6 10
104.7 12.17 12
104.8 11.34 11
104.9 11.05 11
105.0 12.75 12
105.1 13.84 13
105.2 11.95 11
105.3 8.53 8
106.9 8.35 8
107.0 14.06 14
107.1 21.18 21
107.2 23.01 22
107.3 17.63 17
107.4 10.2 10
108.4 6.94 6
108.5 9.35 9
108.6 12.31 12
108.7 13.36 13
108.8 11.42 11
108.9 8.09 8
114.2 6.67 6
114.3 8.51 8
114.4 9.86 9
114.5 10.04 10
114.6 9.82 9
114.7 9.4 9
116.9 6.4 6
117.0 8.55 8
117.1 11.85 11
117.2 14.3 14
117.3 14.01 13
117.4 11.17 11
117.5 7.79 7
132.7 9.99 9
132.8 14.53 14
132.9 25.82 25
133.0 41.98 41
133.1 52.75 52
133.2 49.41 49
133.3 35.05 35
133.4 19.87 19
133.5 10.25 10
134.7 8.81 8
134.8 10.67 10
134.9 12.45 12
135.0 14.22 14
135.1 14.72 14
135.2 12.54 12
135.3 8.66 8
140.6 5.96 5
140.7 7.82 7
140.8 10.96 10
140.9 12.25 12
141.0 10.47 10
142.7 6.57 6
142.8 8.12 8
142.9 14.25 14
143.0 26.53 26
143.1 38.71 38
143.2 40.51 40
143.3 29.84 29
143.4 15.84 15
143.5 7.69 7
150.8 8.18 8
150.9 9.17 9
151.0 11.16 11
151.1 12.16 12
151.2 10.31 10
154.0 6.25 6
154.1 8.85 8
154.2 11.64 11
154.3 12.3 12
154.4 10.59 10
158.4 4.92 4
158.5 7.21 7
158.6 10.51 10
158.7 12.54 12
158.8 12.26 12
158.9 11.04 11
159.0 10.2 10
159.1 9.29 9
161.0 7.42 7
161.1 7.72 7
161.2 16.46 16
161.3 34.44 34
161.4 48.41 48
161.5 44.83 44
161.7 29.63 29
161.8 43.87 43
161.9 54.87 54
162.0 51.94 51
162.1 47.23 47
162.2 49.69 49
162.3 48.51 48
162.4 34.22 34
170.5 4.95 4
170.6 5.28 5
170.7 13.58 13
170.8 36.27 36
170.9 66.36 66
171.0 81.16 81
171.1 65.51 65
171.2 32.16 32
171.3 7.13 7
173.5 8.35 8
173.6 10.99 10
173.7 13.72 13
173.8 14.68 14
173.9 13.82 13
174.0 12.85 12
174.1 14.39 14
174.2 19.5 19
174.3 24.87 24
174.4 25.13 25
174.5 19.03 19
174.6 11.37 11
175.9 5.21 5
176.0 5.13 5
176.1 13.55 13
176.2 33.26 33
176.3 51.73 51
176.4 51.34 51
176.5 31.56 31
176.6 10.35 10
185.6 5.07 5
185.7 9.07 9
185.8 15.11 15
185.9 23.64 23
186.0 38.62 38
186.1 58.47 58
186.2 69.29 69
186.3 58.65 58
186.4 33.31 33
186.5 12.02 12
186.6 3.83 3
187.2 3.34 3
187.3 9.03 9
187.4 23.02 22
187.5 41.5 41
187.6 56.95 56
187.7 67.55 67
187.8 76.84 76
187.9 81.44 81
188.0 70.74 70
188.1 44.95 44
188.2 20.65 20
188.3 11.0 10
189.9 3.18 3
190.0 9.28 9
190.1 25.34 25
190.2 45.42 45
190.3 54.2 54
190.4 43.11 43
190.5 21.74 21
190.6 6.26 6
190.8 2.99 2
190.9 10.45 10
191.0 27.6 27
191.1 48.01 47
191.2 55.04 54
191.3 41.21 41
191.4 18.81 18
191.5 5.0 4
202.1 6.0 5
202.2 8.58 8
202.3 10.62 10
202.4 10.05 10
202.5 8.01 8
202.6 9.47 9
202.7 20.23 20
202.8 40.03 39
202.9 58.35 58
203.0 61.78 61
203.1 47.77 47
203.2 27.34 27
203.3 13.09 13
203.8 4.49 4
203.9 5.82 5
204.0 22.75 22
204.1 54.41 54
204.2 79.12 79
204.3 73.96 73
204.4 42.82 42
204.5 12.15 12
218.7 7.22 7
218.8 8.98 8
218.9 12.47 12
219.0 15.48 15
219.1 15.93 15
219.2 13.92 13
219.3 10.94 10
219.4 8.3 8
242.7 8.02 8
242.8 10.73 10
242.9 13.28 13
243.0 13.07 13
243.1 10.26 10
322.4 4.97 4
322.5 7.89 7
322.6 15.06 15
322.7 22.0 21
322.8 22.49 22
322.9 16.03 16
323.0 8.47 8
//
system version 2.2.8-SNAPSHOT