MassBank Record: MSBNK-RIKEN_NPDepo-NGA01566
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
//
system version 2.2.3-SNAPSHOT