ACCESSION: MSBNK-RIKEN_NPDepo-NGA01168
RECORD_TITLE: Stepharine; 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: Isoquinoline alkaloids, Aporphine alkaloids, Proaporphine alkaloids

CH$NAME: Stepharine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₁₉NO₃
CH$EXACT_MASS: 297.357
CH$SMILES: COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2
CH$IUPAC: InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3
CH$LINK: CAS 2810-21-1
CH$LINK: CHEMSPIDER 88910 168085
CH$LINK: INCHIKEY OGJKMZVUJJYWKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98455

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$SPLASH: splash10-0002-0090000000-099af795fa227f483847
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  191.7 2.03 2
  191.8 3.51 3
  191.9 5.17 5
  192.0 6.52 6
  192.1 7.27 7
  192.2 7.39 7
  192.3 6.8 6
  192.4 5.3 5
  192.5 3.1 3
  297.3 1.12 1
  297.4 2.88 2
  297.5 5.69 5
  297.6 11.11 11
  297.7 21.79 21
  297.8 38.93 38
  297.9 60.26 60
  298.0 80.71 80
  298.1 94.99 94
  298.2 100.0 99
  298.3 94.83 94
  298.4 79.03 78
  298.5 53.84 53
  298.6 25.77 25
  298.7 4.81 4
  298.8 0.0 0
//