MassBank Record: MSBNK-RIKEN_NPDepo-NGA02154
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02154
RECORD_TITLE: Petilidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Petilium alkaloids
CH$NAME: Petilidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C27H45NO2
CH$EXACT_MASS: 415.6652
CH$SMILES: C[C@@H]1CCC2[C@H](C)C3CCC4C(CC5C4C[C@H](O)[C@H]4C[C@@H](O)CC[C@]54C)C3CN2C1
CH$IUPAC: InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18?,19?,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1
CH$LINK: CAS
22169-21-7 204-02-4
CH$LINK: CHEMSPIDER
107301
CH$LINK: INCHIKEY
NEMWYOKGHGSVSC-JDFUPSAOSA-N
CH$LINK: PUBCHEM
CID:16406893
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-0000900000-24619bd26c479f504e37
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
415.4 1.46 1
415.5 4.18 4
415.6 8.75 8
415.7 12.92 12
415.8 16.16 16
415.9 23.05 23
416.0 37.68 37
416.1 57.7 57
416.2 77.24 77
416.3 92.64 92
416.4 100.0 99
416.5 92.0 91
416.6 65.85 65
416.7 31.76 31
416.8 6.36 6
416.9 0.0 0
//
system version 2.2.8-SNAPSHOT