ACCESSION: MSBNK-RIKEN_NPDepo-NGA00620
RECORD_TITLE: Fagarine I; 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: SubCategory_DNP: Isoquinoline alkaloids, Morphine alkaloids, Cryptopine alkaloids

CH$NAME: Fagarine I
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₃NO₅
CH$EXACT_MASS: 369.4212
CH$SMILES: COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3
CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
CH$LINK: CAS 24240-04-8
CH$LINK: CHEMSPIDER 89017
CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98570

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$SPLASH: splash10-000i-0923000000-aec18cb79be9f338671c
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  148.7 3.05 3
  148.8 4.48 4
  148.9 6.05 6
  149.0 7.31 7
  149.1 7.72 7
  149.2 7.08 7
  149.3 5.6 5
  149.4 3.67 3
  150.7 2.28 2
  150.8 3.62 3
  150.9 5.13 5
  151.0 6.2 6
  151.1 6.62 6
  151.2 6.46 6
  151.3 5.61 5
  151.4 3.97 3
  151.5 1.96 1
  164.6 2.23 2
  164.7 3.88 3
  164.8 6.71 6
  164.9 9.74 9
  165.0 11.61 11
  165.1 12.02 12
  165.2 11.6 11
  165.3 10.58 10
  165.4 8.57 8
  165.5 5.75 5
  180.5 2.16 2
  180.6 3.53 3
  180.7 5.79 5
  180.8 9.01 9
  180.9 12.49 12
  181.0 15.02 15
  181.1 15.9 15
  181.2 15.24 15
  181.3 13.32 13
  181.4 10.07 10
  181.5 5.85 5
  181.6 1.96 1
  187.2 2.11 2
  187.3 3.69 3
  187.4 6.53 6
  187.5 11.31 11
  187.6 20.14 20
  187.7 35.4 35
  187.8 56.56 56
  187.9 78.44 78
  188.0 94.17 94
  188.1 100.0 99
  188.2 96.05 95
  188.3 83.1 83
  188.4 61.94 61
  188.5 37.17 37
  188.6 17.9 17
  188.8 16.1 16
  188.9 25.39 25
  189.0 32.81 32
  189.1 36.2 36
  189.2 35.77 35
  189.3 31.68 31
  189.4 23.95 23
  189.5 14.29 14
  189.6 6.25 6
  190.8 3.12 3
  190.9 4.56 4
  191.0 5.59 5
  191.1 6.02 6
  191.2 5.72 5
  191.3 4.58 4
  205.4 1.96 1
  205.5 3.66 3
  205.6 6.35 6
  205.7 10.14 10
  205.8 14.6 14
  205.9 19.04 19
  206.0 22.84 22
  206.1 25.35 25
  206.2 25.68 25
  206.3 22.94 22
  206.4 17.0 16
  206.5 9.33 9
  206.6 2.75 2
  289.5 3.22 3
  289.6 5.24 5
  289.7 9.15 9
  289.8 15.07 15
  289.9 21.65 21
  290.0 26.59 26
  290.1 28.23 28
  290.2 26.25 26
  290.3 21.11 21
  290.4 13.84 13
  290.5 6.57 6
  305.7 2.14 2
  305.8 3.54 3
  305.9 5.17 5
  306.0 6.5 6
  306.1 7.01 7
  306.2 6.52 6
  306.3 5.19 5
  306.4 3.43 3
  335.7 1.76 1
  335.8 3.41 3
  335.9 5.48 5
  336.0 7.21 7
  336.1 8.02 8
  336.2 7.82 7
  336.3 6.69 6
  336.4 4.8 4
  351.6 2.49 2
  351.7 4.17 4
  351.8 7.07 7
  351.9 11.05 11
  352.0 15.15 15
  352.1 18.11 18
  352.2 19.07 19
  352.3 17.52 17
  352.4 13.38 13
  352.5 7.67 7
  352.6 2.5 2
  369.4 2.1 2
  369.5 3.07 3
  369.6 4.41 4
  369.7 7.49 7
  369.8 13.53 13
  369.9 21.9 21
  370.0 30.12 30
  370.1 35.63 35
  370.2 37.3 37
  370.3 34.84 34
  370.4 28.02 27
  370.5 17.79 17
  370.6 7.39 7
  370.7 0.62 0
//