ACCESSION: MSBNK-RIKEN_NPDepo-NGA01568
RECORD_TITLE: (+)-beta-Hydrastine; 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, 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$SPLASH: splash10-00dl-0859000000-576d77a3cf9f2671717f
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  148.7 2.41 2
  148.8 3.93 3
  148.9 5.49 5
  149.0 6.51 6
  149.1 6.78 6
  149.2 6.54 6
  149.3 5.91 5
  149.4 4.67 4
  149.5 2.81 2
  175.8 3.4 3
  175.9 4.86 4
  176.0 6.08 6
  176.1 6.73 6
  176.2 6.71 6
  176.3 5.95 5
  176.4 4.35 4
  176.5 2.27 2
  189.3 5.29 5
  189.4 6.56 6
  189.5 9.46 9
  189.6 15.97 15
  189.7 28.64 28
  189.8 47.66 47
  189.9 68.74 68
  190.0 85.54 85
  190.1 94.13 94
  190.2 93.55 93
  190.3 82.8 82
  190.4 61.38 61
  190.5 34.03 33
  190.6 10.73 10
  190.7 0.0 0
  264.6 1.63 1
  264.7 2.93 2
  264.8 5.03 5
  264.9 7.48 7
  265.0 9.5 9
  265.1 10.56 10
  265.2 10.58 10
  265.3 9.58 9
  265.4 7.42 7
  265.5 4.42 4
  291.7 2.54 2
  291.8 4.16 4
  291.9 6.03 6
  292.0 7.68 7
  292.1 8.86 8
  292.2 9.35 9
  292.3 8.97 8
  292.4 7.89 7
  292.5 7.09 7
  292.6 8.44 8
  292.7 13.64 13
  292.8 22.66 22
  292.9 33.02 32
  293.0 41.28 41
  293.1 45.32 45
  293.2 44.56 44
  293.3 38.64 38
  293.4 27.76 27
  293.5 14.74 14
  293.6 4.52 4
  294.7 4.24 4
  294.8 6.83 6
  294.9 10.18 10
  295.0 13.21 13
  295.1 14.93 14
  295.2 14.99 14
  295.3 13.45 13
  295.4 10.3 10
  295.5 6.04 6
  295.6 2.08 2
  307.8 2.86 2
  307.9 4.2 4
  308.0 5.34 5
  308.1 5.98 5
  308.2 5.96 5
  308.3 5.13 5
  308.4 3.54 3
  319.7 2.46 2
  319.8 3.9 3
  319.9 5.65 5
  320.0 7.18 7
  320.1 8.11 8
  320.2 8.05 8
  320.3 6.75 6
  320.4 4.37 4
  320.5 1.84 1
  322.3 6.73 6
  322.4 8.2 8
  322.5 10.69 10
  322.6 15.33 15
  322.7 25.02 24
  322.8 42.38 42
  322.9 65.43 65
  323.0 86.96 86
  323.1 99.67 99
  323.2 100.0 99
  323.3 86.77 86
  323.4 61.23 61
  323.5 30.75 30
  323.6 6.97 6
  323.7 0.0 0
  334.6 2.33 2
  334.7 3.8 3
  334.8 6.09 6
  334.9 8.72 8
  335.0 10.84 10
  335.1 11.97 11
  335.2 12.03 12
  335.3 10.75 10
  335.4 7.88 7
  335.5 4.18 4
//