ACCESSION: MSBNK-RIKEN_NPDepo-NGA01441
RECORD_TITLE: O-Methylcassyfiline; 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, Aporphine alkaloids

CH$NAME: O-Methylcassyfiline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₁NO₅
CH$EXACT_MASS: 355.3941
CH$SMILES: COc1cc2c(cc1OC)-c1c3c(c(OC)c4c1C(C2)NCC4)OCO3
CH$IUPAC: InChI=1S/C20H21NO5/c1-22-14-7-10-6-13-16-11(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)12(10)8-15(14)23-2/h7-8,13,21H,4-6,9H2,1-3H3
CH$LINK: INCHIKEY YYPGFVKLIUMIEL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3698033

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$SPLASH: splash10-0a4i-0079000000-d9acc36da92fadd778ae
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  248.8 2.55 2
  248.9 4.32 4
  249.0 6.01 6
  249.1 7.23 7
  249.2 7.62 7
  249.3 6.81 6
  249.6 3.21 3
  249.7 5.27 5
  249.8 9.0 8
  249.9 13.32 13
  250.0 17.37 17
  250.1 20.52 20
  250.2 21.78 21
  250.3 19.92 19
  250.4 14.72 14
  250.5 8.12 8
  250.8 4.12 4
  250.9 6.51 6
  251.0 8.01 8
  251.1 8.89 8
  251.2 9.65 9
  251.3 9.54 9
  251.4 7.44 7
  251.5 3.92 3
  262.5 1.71 1
  262.6 2.97 2
  262.7 4.8 4
  262.8 6.9 6
  262.9 8.86 8
  263.0 10.58 10
  263.1 12.2 12
  263.2 13.24 13
  263.3 12.4 12
  263.4 9.04 9
  263.5 4.5 4
  265.6 3.72 3
  265.7 5.38 5
  265.8 9.26 9
  265.9 14.27 14
  266.0 18.65 18
  266.1 21.25 21
  266.2 21.68 21
  266.3 19.49 19
  266.4 14.47 14
  266.5 7.85 7
  266.6 2.38 2
  276.7 4.49 4
  276.8 6.45 6
  276.9 9.05 9
  277.0 11.05 11
  277.1 11.69 11
  277.2 11.19 11
  277.3 9.97 9
  277.4 7.96 7
  277.8 5.07 5
  277.9 8.62 8
  278.0 11.98 11
  278.1 13.82 13
  278.2 13.67 13
  278.3 11.71 11
  278.4 8.45 8
  278.5 4.93 4
  278.8 3.27 3
  278.9 5.05 5
  279.0 6.52 6
  279.1 7.35 7
  279.2 7.45 7
  279.3 6.59 6
  279.4 4.68 4
  280.6 3.28 3
  280.7 4.7 4
  280.8 8.2 8
  280.9 13.53 13
  281.0 18.72 18
  281.1 21.88 21
  281.2 22.74 22
  281.3 21.61 21
  281.4 17.82 17
  281.5 11.2 11
  281.6 4.12 4
  292.6 2.05 2
  292.7 3.75 3
  292.8 5.87 5
  292.9 8.2 8
  293.0 10.6 10
  293.1 12.66 12
  293.2 13.45 13
  293.3 12.18 12
  293.4 9.08 9
  293.7 3.89 3
  293.8 6.16 6
  293.9 9.8 9
  294.0 13.87 13
  294.1 16.94 16
  294.2 17.53 17
  294.3 15.0 14
  294.4 10.01 9
  294.5 4.48 4
  307.5 2.48 2
  307.6 3.68 3
  307.7 6.29 6
  307.8 11.03 11
  307.9 17.43 17
  308.0 23.68 23
  308.1 27.71 27
  308.2 28.39 28
  308.3 25.66 25
  308.4 20.58 20
  308.6 14.66 14
  308.7 21.61 21
  308.8 38.07 38
  308.9 60.91 60
  309.0 82.8 82
  309.1 96.75 96
  309.2 99.93 99
  309.3 91.93 91
  309.4 72.13 72
  309.5 43.32 43
  309.6 15.35 15
  309.7 0.13 0
  323.5 2.29 2
  323.6 3.58 3
  323.7 5.8 5
  323.8 9.02 9
  323.9 12.92 12
  324.0 16.84 16
  324.1 19.71 19
  324.2 19.81 19
  324.3 15.99 15
  324.4 9.47 9
  324.5 3.39 3
  338.4 1.96 1
  338.5 3.57 3
  338.6 5.78 5
  338.7 9.5 9
  338.8 15.94 15
  338.9 24.85 24
  339.0 33.9 33
  339.1 40.64 40
  339.2 43.9 43
  339.3 42.4 42
  339.4 34.34 34
  339.5 20.74 20
  339.6 7.17 7
  339.7 0.03 0
//