ACCESSION: MSBNK-RIKEN_NPDepo-NGA00895
RECORD_TITLE: Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0090000000-fa19be61b5e27009bb21
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  218.6 1.79 1
  218.7 3.05 3
  218.8 5.15 5
  218.9 7.87 7
  219.0 10.29 10
  219.1 11.57 11
  219.2 11.5 11
  219.3 10.16 10
  219.4 7.57 7
  219.5 4.2 4
  248.2 0.39 0
  248.3 1.73 1
  248.4 4.67 4
  248.5 8.8 8
  248.6 14.45 14
  248.7 24.73 24
  248.8 42.98 42
  248.9 67.01 66
  249.0 88.5 88
  249.1 100.0 99
  249.2 99.88 99
  249.3 89.07 88
  249.4 67.8 67
  249.5 39.5 39
  249.6 13.56 13
  249.7 0.08 0
  279.7 1.56 1
  279.8 2.8 2
  279.9 4.67 4
  280.0 6.74 6
  280.1 8.33 8
  280.2 9.01 9
  280.3 8.52 8
  280.4 6.75 6
  280.5 4.07 4
//