ACCESSION: MSBNK-RIKEN_NPDepo-NGA01566
RECORD_TITLE: (+)-beta-Hydrastine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Benzylisoquinoline alkaloids

CH$NAME: (+)-beta-Hydrastine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₁H₂₁NO₆
CH$EXACT_MASS: 383.4046
CH$SMILES: COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2cc3c(cc2CCN1C)OCO3
CH$IUPAC: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1
CH$LINK: CAS 118-08-1
CH$LINK: CHEMSPIDER 1269
CH$LINK: INCHIKEY JZUTXVTYJDCMDU-RBUKOAKNSA-N
CH$LINK: COMPTOX DTXSID1045611
CH$LINK: PUBCHEM CID:656743

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$SPLASH: splash10-001i-0109000000-8230a1878e4f331f4e89
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  189.5 1.38 1
  189.6 2.39 2
  189.7 4.39 4
  189.8 7.65 7
  189.9 11.52 11
  190.0 14.72 14
  190.1 16.33 16
  190.2 16.14 16
  190.3 14.16 14
  190.4 10.44 10
  190.5 5.78 5
  190.6 1.83 1
  322.6 2.12 2
  322.7 3.79 3
  322.8 6.43 6
  322.9 9.71 9
  323.0 12.74 12
  323.1 14.7 14
  323.2 15.15 15
  323.3 13.75 13
  323.4 10.36 10
  323.5 5.8 5
  323.6 1.79 1
  383.3 0.81 0
  383.4 2.95 2
  383.5 6.53 6
  383.6 11.79 11
  383.7 20.28 20
  383.8 34.22 34
  383.9 53.7 53
  384.0 75.01 74
  384.1 92.18 92
  384.2 100.0 99
  384.3 94.81 94
  384.4 75.3 75
  384.5 45.89 45
  384.6 17.47 17
  384.7 0.73 0
//