MassBank Record: MSBNK-RIKEN_NPDepo-NGA00032
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00032
RECORD_TITLE: Polyanthinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins
CH$NAME: Polyanthinin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C26H32O5
CH$EXACT_MASS: 424.5419
CH$SMILES: C=C1CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1
CH$IUPAC: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22+,23-,26-/m0/s1
CH$LINK: CAS
11050-60-5
CH$LINK: INCHIKEY
MNGYOFNIAOWXIT-VBZBYZBJSA-N
CH$LINK: PUBCHEM
CID:7002233
AC$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$SPLASH: splash10-014i-0139100000-ffd62d6d2fd7ab132065
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
162.6 1.02 1
162.7 3.54 3
162.8 7.88 7
162.9 12.17 12
163.0 14.15 14
163.1 13.52 13
163.2 11.54 11
163.3 8.92 8
163.4 5.58 5
163.5 2.21 2
202.3 1.7 1
202.4 3.46 3
202.5 5.03 5
202.6 6.19 6
202.7 8.44 8
202.8 13.72 13
202.9 21.7 21
203.0 29.19 29
203.1 33.22 33
203.2 33.39 33
203.3 30.51 30
203.4 24.5 24
203.5 15.62 15
203.6 6.51 6
203.7 0.68 0
364.3 2.46 2
364.4 4.36 4
364.5 6.87 6
364.6 9.31 9
364.7 12.63 12
364.8 20.82 20
364.9 37.58 37
365.0 61.09 61
365.1 83.98 83
365.2 98.64 98
365.3 100.0 99
365.4 85.15 85
365.5 56.45 56
365.6 24.67 24
365.7 2.98 2
424.7 2.42 2
424.8 4.77 4
424.9 8.48 8
425.0 12.5 12
425.1 15.55 15
425.2 17.42 17
425.3 18.41 18
425.4 17.67 17
425.5 13.78 13
425.6 7.43 7
425.7 2.0 1
//
system version 2.2.8-SNAPSHOT