ACCESSION: MSBNK-RIKEN_NPDepo-NGA02153
RECORD_TITLE: Petilidine; 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
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$SPLASH: splash10-014i-0000900000-d93eb1c40dc800b616bf
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  415.6 2.13 2
  415.7 5.4 5
  415.8 16.69 16
  415.9 40.29 40
  416.0 70.46 70
  416.1 93.45 93
  416.2 99.98 99
  416.3 93.24 93
  416.4 81.8 81
  416.5 68.44 68
  416.6 50.29 50
  416.7 27.89 27
  416.8 8.62 8
  416.9 0.75 0
//