ACCESSION: MSBNK-RIKEN_NPDepo-NGA01166
RECORD_TITLE: Stepharine; 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: SubCategory_DNP: Isoquinoline alkaloids, Aporphine alkaloids, Proaporphine alkaloids

CH$NAME: Stepharine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₈H₁₉NO₃
CH$EXACT_MASS: 297.357
CH$SMILES: COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2
CH$IUPAC: InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3
CH$LINK: CAS 2810-21-1
CH$LINK: CHEMSPIDER 88910 168085
CH$LINK: INCHIKEY OGJKMZVUJJYWKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:98455

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$SPLASH: splash10-0007-0980000000-81539f0801a7c6f4161c
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  159.6 2.72 2
  159.7 3.92 3
  159.8 5.53 5
  159.9 7.34 7
  160.0 8.7 8
  160.1 9.13 9
  160.2 8.95 8
  160.3 8.93 8
  160.4 9.29 9
  160.5 10.14 10
  160.6 12.69 12
  160.7 18.55 18
  160.8 27.43 27
  160.9 36.68 36
  161.0 43.38 43
  161.1 46.37 46
  161.2 45.79 45
  161.3 41.34 41
  161.4 32.22 32
  161.5 19.52 19
  161.6 7.49 7
  161.7 0.63 0
  189.5 1.59 1
  189.6 3.03 3
  189.7 4.96 4
  189.8 7.19 7
  189.9 9.26 9
  190.0 10.67 10
  190.1 11.34 11
  190.2 11.42 11
  190.3 10.68 10
  190.4 8.55 8
  190.5 5.26 5
  191.2 3.6 3
  191.3 4.6 4
  191.4 6.18 6
  191.5 8.92 8
  191.6 14.93 14
  191.7 27.05 27
  191.8 45.69 45
  191.9 66.99 66
  192.0 85.04 84
  192.1 96.18 96
  192.2 100.0 99
  192.3 95.23 95
  192.4 78.05 77
  192.5 48.84 48
  192.6 18.07 18
  192.7 0.01 0
  237.6 2.4 2
  237.7 4.1 4
  237.8 6.81 6
  237.9 10.19 10
  238.0 13.19 13
  238.1 14.6 14
  238.2 13.98 13
  238.3 11.73 11
  238.4 8.36 8
  238.5 4.55 4
  238.6 1.39 1
  249.7 2.47 2
  249.8 4.54 4
  249.9 6.71 6
  250.0 8.2 8
  250.1 8.66 8
  250.2 8.32 8
  250.3 7.39 7
  250.4 5.73 5
  250.5 3.44 3
  252.7 1.7 1
  252.8 3.74 3
  252.9 6.27 6
  253.0 7.82 7
  253.1 7.92 7
  253.2 7.37 7
  253.3 6.85 6
  253.7 3.89 3
  253.8 5.77 5
  253.9 8.88 8
  254.0 12.17 12
  254.1 14.4 14
  254.2 14.68 14
  254.3 12.88 12
  254.4 9.42 9
  254.5 5.24 5
  254.6 1.78 1
  268.5 2.85 2
  268.6 3.89 3
  268.7 5.99 5
  268.8 10.07 10
  268.9 15.72 15
  269.0 21.11 21
  269.1 24.24 24
  269.2 24.43 24
  269.3 22.07 22
  269.4 17.54 17
  269.5 11.29 11
  269.6 4.9 4
  269.7 0.68 0
  280.7 3.01 3
  280.8 5.37 5
  280.9 8.94 8
  281.0 12.38 12
  281.1 14.44 14
  281.2 14.74 14
  281.3 13.37 13
  281.4 10.38 10
  281.5 6.25 6
  281.6 2.31 2
  297.3 1.13 1
  297.4 2.77 2
  297.5 5.27 5
  297.6 9.08 9
  297.7 16.5 16
  297.8 30.58 30
  297.9 50.75 50
  298.0 70.64 70
  298.1 82.85 82
  298.2 85.13 85
  298.3 79.0 78
  298.4 64.62 64
  298.5 42.38 42
  298.6 18.31 18
  298.7 2.08 2
//