MassBank Record: MSBNK-RIKEN_NPDepo-NGA01870
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01870
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-014i-0529000000-773786fdda4d2f6bcad4
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
161.3 1.93 1
161.4 3.45 3
161.5 6.09 6
161.6 8.49 8
161.7 9.83 9
161.8 11.01 10
161.9 12.47 12
162.0 12.49 12
162.1 9.64 9
162.2 5.51 5
163.0 2.45 2
163.1 4.54 4
163.2 6.98 6
163.3 7.49 7
163.4 5.57 5
185.4 2.16 2
185.5 3.87 3
185.6 5.95 5
185.7 6.71 6
185.8 6.59 6
185.9 9.56 9
186.0 17.74 17
186.1 25.7 25
186.2 25.19 25
186.3 15.8 15
186.4 5.55 5
187.3 2.04 2
187.4 3.65 3
187.5 5.68 5
187.6 6.52 6
187.7 5.55 5
190.6 2.09 2
190.7 4.75 4
190.8 8.62 8
190.9 11.62 11
191.0 14.11 14
191.1 19.18 19
191.2 26.23 26
191.3 28.53 28
191.4 21.57 21
191.5 10.11 10
191.6 2.3 2
202.6 1.7 1
202.7 2.93 2
202.8 7.2 7
202.9 16.12 16
203.0 29.57 29
203.1 42.52 42
203.2 46.36 46
203.3 36.83 36
203.4 19.71 19
203.5 5.56 5
366.3 1.75 1
366.4 3.65 3
366.5 6.89 6
366.6 10.72 10
366.7 16.26 16
366.8 28.42 28
366.9 49.76 49
367.0 73.6 73
367.1 90.6 90
367.2 99.19 99
367.3 99.84 99
367.4 85.66 85
367.5 53.39 53
367.6 17.38 17
367.7 0.72 0
//