ACCESSION: MSBNK-RIKEN_NPDepo-NGA01567
RECORD_TITLE: (+)-beta-Hydrastine; 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, 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$SPLASH: splash10-0089-0309000000-db4028e63085fc261a5b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  189.3 2.09 2
  189.4 3.34 3
  189.5 5.87 5
  189.6 10.85 10
  189.7 19.81 19
  189.8 33.0 32
  189.9 48.0 47
  190.0 60.6 60
  190.1 67.42 67
  190.2 67.2 67
  190.3 59.57 59
  190.4 44.7 44
  190.5 25.66 25
  190.6 8.94 8
  190.7 0.3 0
  322.3 3.39 3
  322.4 4.98 4
  322.5 7.72 7
  322.6 12.77 12
  322.7 22.34 22
  322.8 37.69 37
  322.9 56.47 56
  323.0 73.1 73
  323.1 82.6 82
  323.2 82.83 82
  323.3 73.09 73
  323.4 53.77 53
  323.5 29.4 29
  323.6 8.71 8
  323.7 0.04 0
  334.6 1.78 1
  334.7 3.11 3
  334.8 5.36 5
  334.9 8.21 8
  335.0 10.76 10
  335.1 12.12 12
  335.2 11.95 11
  335.3 10.19 10
  335.4 7.09 7
  335.5 3.54 3
  383.2 0.23 0
  383.3 1.57 1
  383.4 4.13 4
  383.5 7.48 7
  383.6 11.59 11
  383.7 18.27 18
  383.8 30.71 30
  383.9 50.1 50
  384.0 72.65 72
  384.1 91.21 91
  384.2 100.0 99
  384.3 96.29 96
  384.4 79.2 79
  384.5 51.54 51
  384.6 22.46 22
  384.7 2.76 2
//