ACCESSION: MSBNK-RIKEN_NPDepo-NGA00896
RECORD_TITLE: Roemerine; 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: 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$SPLASH: splash10-0005-0490000000-d1773f3e5a377819e1fb
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  177.7 1.71 1
  177.8 3.01 3
  177.9 4.56 4
  178.0 5.72 5
  178.1 6.15 6
  178.2 5.98 5
  178.3 5.35 5
  178.4 4.22 4
  190.4 8.03 8
  190.5 9.17 9
  190.6 13.23 13
  190.7 23.21 23
  190.8 40.44 40
  190.9 62.04 61
  191.0 81.73 81
  191.1 93.73 93
  191.2 95.16 95
  191.3 85.01 84
  191.4 63.76 63
  191.5 36.28 36
  191.6 12.11 12
  191.7 0.0 0
  192.8 2.73 2
  192.9 4.21 4
  193.0 5.66 5
  193.1 6.66 6
  193.2 7.03 7
  193.3 6.61 6
  193.4 5.2 5
  193.5 3.03 3
  200.5 2.02 2
  200.6 3.39 3
  200.7 5.63 5
  200.8 9.13 9
  200.9 13.51 13
  201.0 17.33 17
  201.1 19.15 19
  201.2 18.65 18
  201.3 16.21 16
  201.4 12.18 12
  201.5 7.21 7
  201.6 2.96 2
  202.7 3.77 3
  202.8 6.0 5
  202.9 8.8 8
  203.0 11.4 11
  203.1 13.17 13
  203.2 13.71 13
  203.3 12.61 12
  203.4 9.6 9
  203.5 5.33 5
  203.6 1.53 1
  206.8 2.63 2
  206.9 4.02 4
  207.0 5.45 5
  207.1 6.38 6
  207.2 6.43 6
  207.3 5.47 5
  207.4 3.75 3
  218.3 1.59 1
  218.4 2.78 2
  218.5 4.57 4
  218.6 7.85 7
  218.7 14.53 14
  218.8 25.54 25
  218.9 38.57 38
  219.0 48.95 48
  219.1 53.44 53
  219.2 51.9 51
  219.3 45.1 45
  219.4 33.32 33
  219.5 18.59 18
  219.6 5.8 5
  219.7 0.1 0
  248.2 0.91 0
  248.3 2.2 2
  248.4 4.86 4
  248.5 8.85 8
  248.6 15.1 15
  248.7 26.36 26
  248.8 44.76 44
  248.9 67.79 67
  249.0 88.31 88
  249.1 99.64 99
  249.2 100.0 99
  249.3 90.49 90
  249.4 71.54 71
  249.5 45.15 45
  249.6 18.74 18
  249.7 1.9 1
//