ACCESSION: MSBNK-RIKEN_NPDepo-NGA01167
RECORD_TITLE: Stepharine; 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: 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$SPLASH: splash10-0002-0390000000-aa2f38d146ebc707b373
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  160.8 3.41 3
  160.9 4.95 4
  161.0 6.33 6
  161.1 7.1 7
  161.2 7.05 7
  161.3 6.07 6
  161.4 4.29 4
  161.5 2.24 2
  191.4 2.01 2
  191.5 3.08 3
  191.6 5.48 5
  191.7 9.94 9
  191.8 16.22 16
  191.9 22.97 22
  192.0 28.48 28
  192.1 31.67 31
  192.2 32.27 32
  192.3 30.02 29
  192.4 24.24 24
  192.5 15.33 15
  192.6 6.17 6
  192.7 0.3 0
  268.7 1.95 1
  268.8 3.45 3
  268.9 5.32 5
  269.0 6.93 6
  269.1 7.75 7
  269.2 7.74 7
  269.3 7.04 7
  269.4 5.54 5
  269.5 3.34 3
  297.3 0.96 0
  297.4 2.97 2
  297.5 6.27 6
  297.6 11.62 11
  297.7 21.54 21
  297.8 38.26 38
  297.9 60.35 60
  298.0 81.85 81
  298.1 96.02 95
  298.2 100.0 99
  298.3 94.58 94
  298.4 80.17 80
  298.5 56.77 56
  298.6 29.13 29
  298.7 6.97 6
  298.8 0.0 0
//