ACCESSION: MSBNK-RIKEN_NPDepo-NGA00894
RECORD_TITLE: Roemerine; 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: Formula(Parent): C18H17NO2
COMMENT: Bottle Name:Remerine hydrochloride
COMMENT: PRIME Parent Name:Remerine
COMMENT: PRIME in-house No.:V0353
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids

CH$NAME: Remerin
CH$NAME: Aporheine
CH$NAME: Roemerine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₁₇NO₂
CH$EXACT_MASS: 279.3417
CH$SMILES: CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
CH$IUPAC: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
CH$LINK: CAS 548-08-3
CH$LINK: CHEMSPIDER 106490
CH$LINK: INCHIKEY JCTYWRARKVGOBK-CQSZACIVSA-N
CH$LINK: PUBCHEM CID:119204

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$SPLASH: splash10-0002-0090000000-69af31b380f596bca36e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  218.8 2.34 2
  218.9 3.53 3
  219.0 4.59 4
  219.1 5.18 5
  219.2 5.16 5
  219.3 4.55 4
  219.4 3.39 3
  248.3 1.46 1
  248.4 3.73 3
  248.5 7.54 7
  248.6 13.94 13
  248.7 25.63 25
  248.8 44.82 44
  248.9 68.72 68
  249.0 89.37 89
  249.1 100.0 99
  249.2 99.95 99
  249.3 90.94 90
  249.4 72.44 72
  249.5 45.56 45
  249.6 18.34 18
  249.7 0.92 0
  279.4 0.99 0
  279.5 2.38 2
  279.6 4.63 4
  279.7 8.53 8
  279.8 15.37 15
  279.9 25.3 25
  280.0 35.96 35
  280.1 43.88 43
  280.2 46.89 46
  280.3 44.36 44
  280.4 36.05 36
  280.5 23.16 23
  280.6 9.82 9
  280.7 1.0 0
//