ACCESSION: MSBNK-RIKEN_NPDepo-NGA02156
RECORD_TITLE: Petilidine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-014i-0000900000-49e3a2ff1994baa10e46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  415.3 2.5 2
  415.4 3.79 3
  415.5 5.36 5
  415.6 6.55 6
  415.7 7.54 7
  415.8 11.63 11
  415.9 23.35 23
  416.0 42.23 42
  416.1 61.76 61
  416.2 77.06 76
  416.3 89.67 89
  416.4 100.0 99
  416.5 99.69 99
  416.6 79.78 79
  416.7 45.19 45
  416.8 13.43 13
  416.9 0.37 0
//