ACCESSION: MSBNK-RIKEN_NPDepo-CB000083
RECORD_TITLE: Hippeastrine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Isoquinoline alkaloids, Amaryllidaceae alkaloids

CH$NAME: Hippeastrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₁₇NO₅
CH$EXACT_MASS: 315.3287
CH$SMILES: CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5c(cc4C3[C@H]21)OCO5
CH$IUPAC: InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14?,15+,16+/m1/s1
CH$LINK: CAS 477-17-8
CH$LINK: CHEMSPIDER 390262
CH$LINK: INCHIKEY DGQPIOQRPAGNGB-IXFHYDNRSA-N
CH$LINK: PUBCHEM CID:6713962

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-2189e57b3e7d01257e4c
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  113.4000 128490.1875 31
  113.5000 508466.7813 128
  113.6000 386888.4375 97
  113.7000 142934.2656 35
  113.8000 106779.7813 26
  191.3000 94994.1250 23
  220.7000 192203.5625 47
  220.8000 1245734.6250 316
  220.9000 117147.6484 28
  222.8000 364735.0000 91
  225.4000 245637.8125 61
  238.5000 89854.5391 21
  238.7000 127249.6563 31
  239.0000 113425.8594 27
  239.1000 102083.2969 25
  239.2000 93133.2656 22
  297.7000 92512.9453 22
  315.4000 296147.7813 74
  315.5000 906431.9375 229
  315.6000 1778304.5000 452
  315.7000 2195676.0000 558
  315.8000 2762893.0000 703
  315.9000 2284467.2500 581
  316.0000 2232539.2500 567
  316.1000 1845030.6250 469
  316.2000 1915213.2500 487
  316.3000 3924533.7500 999
  316.4000 2288100.2500 582
  316.5000 586092.5625 148
  316.6000 400623.5938 101
  316.7000 331770.5625 83
  316.8000 284716.5625 71
  316.9000 383875.6250 96
  317.0000 476831.5938 120
  317.1000 405231.5313 102
  317.2000 477806.3438 120
  317.3000 236953.6250 59
  317.4000 207356.5938 51
  317.9000 113425.8125 27
//