ACCESSION: MSBNK-RIKEN_NPDepo-NGA01165
RECORD_TITLE: Stepharine; 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, 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$SPLASH: splash10-03di-0930000000-8b3cfd6c28523f7e2028
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  145.5 2.55 2
  145.6 3.54 3
  145.7 5.24 5
  145.8 7.79 7
  145.9 10.8 10
  146.0 13.1 13
  146.1 13.65 13
  146.2 12.33 12
  146.3 9.7 9
  146.4 6.34 6
  146.5 2.98 2
  159.3 1.56 1
  159.4 2.76 2
  159.5 4.46 4
  159.6 7.36 7
  159.7 12.22 12
  159.8 18.65 18
  159.9 25.02 24
  160.0 29.77 29
  160.1 32.45 32
  160.2 33.37 33
  160.3 32.39 32
  160.6 23.4 23
  160.7 32.09 32
  160.8 51.14 51
  160.9 74.51 74
  161.0 92.91 92
  161.1 100.0 99
  161.2 95.81 95
  161.3 83.71 83
  161.4 65.18 65
  161.5 41.23 41
  161.6 17.55 17
  161.7 2.84 2
  164.7 2.04 2
  164.8 3.31 3
  164.9 4.65 4
  165.0 5.46 5
  165.1 5.51 5
  165.2 5.03 5
  165.3 4.3 4
  165.4 3.38 3
  176.8 3.01 3
  176.9 4.57 4
  177.0 5.88 5
  177.1 6.35 6
  177.2 5.85 5
  177.3 4.72 4
  177.4 3.39 3
  189.5 2.47 2
  189.6 3.94 3
  189.7 7.25 7
  189.8 12.19 12
  189.9 17.16 17
  190.0 20.68 20
  190.1 22.45 22
  190.2 22.55 22
  190.3 20.3 20
  190.4 15.18 15
  190.5 8.46 8
  190.6 2.88 2
  191.4 2.92 2
  191.5 4.01 4
  191.6 5.86 5
  191.7 9.92 9
  191.8 16.82 16
  191.9 24.95 24
  192.0 31.4 31
  192.1 34.37 34
  192.2 33.72 33
  192.3 29.56 29
  192.4 21.91 21
  192.5 12.3 12
  192.6 4.09 4
  193.6 1.58 1
  193.7 3.4 3
  193.8 5.48 5
  193.9 7.24 7
  194.0 8.37 8
  194.1 8.61 8
  194.2 7.81 7
  194.3 6.17 6
  194.4 4.31 4
  209.8 2.16 2
  209.9 3.86 3
  210.0 5.25 5
  210.1 5.81 5
  210.2 5.53 5
  210.3 4.57 4
  221.6 2.86 2
  221.7 4.5 4
  221.8 7.7 7
  221.9 11.44 11
  222.0 14.18 14
  222.1 14.96 14
  222.2 13.78 13
  222.3 11.05 11
  222.4 7.42 7
  222.8 4.47 4
  222.9 6.68 6
  223.0 8.44 8
  223.1 9.42 9
  223.2 9.55 9
  223.3 8.69 8
  223.4 6.68 6
  223.5 3.99 3
  237.6 4.85 4
  237.7 7.21 7
  237.8 11.46 11
  237.9 16.4 16
  238.0 20.78 20
  238.1 24.04 24
  238.2 25.57 25
  238.3 24.11 24
  238.4 18.96 18
  238.5 11.64 11
  238.6 5.43 5
  249.7 2.76 2
  249.8 4.72 4
  249.9 6.5 6
  250.0 7.31 7
  250.1 7.45 7
  250.2 7.46 7
  250.3 6.87 6
  250.4 4.98 4
  252.7 1.97 1
  252.8 3.36 3
  252.9 5.05 5
  253.0 6.54 6
  253.1 7.52 7
  253.2 7.96 7
  253.3 7.86 7
  253.4 7.09 7
  253.5 5.81 5
  253.6 4.91 4
  253.7 5.55 5
  253.8 7.92 7
  253.9 11.08 11
  254.0 13.8 13
  254.1 15.42 15
  254.2 15.48 15
  254.3 13.47 13
  254.4 9.39 9
  254.5 4.53 4
  254.6 0.86 0
  268.8 2.6 2
  268.9 4.24 4
  269.0 5.53 5
  269.1 6.28 6
  269.2 6.41 6
  269.3 5.55 5
  269.4 3.6 3
//