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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04769

Geniposide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04769
RECORD_TITLE: Geniposide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Monoterpenoids, Iridoid monoterpenoids

CH$NAME: Geniposide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C17H24O10
CH$EXACT_MASS: 388.3748
CH$SMILES: COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
CH$IUPAC: InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17?/m1/s1
CH$LINK: CAS 24512-63-8
CH$LINK: CHEMSPIDER 23089587
CH$LINK: INCHIKEY IBFYXTRXDNAPMM-NOPYRFGNSA-N
CH$LINK: PUBCHEM CID:16394645

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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-00b9-0390100000-51e0496f3e21c507e70f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  100.3 0.62 0
  100.4 1.96 1
  100.5 3.71 3
  100.6 5.16 5
  100.7 6.5 6
  100.8 8.51 8
  100.9 10.73 10
  101.0 11.29 11
  101.1 9.29 9
  101.2 5.9 5
  101.3 2.88 2
  122.3 1.05 1
  122.4 3.34 3
  122.5 6.91 6
  122.6 10.37 10
  122.7 12.7 12
  122.8 14.76 14
  122.9 18.19 18
  123.0 22.48 22
  123.1 24.29 24
  123.2 20.85 20
  123.3 13.14 13
  123.4 5.18 5
  123.5 0.62 0
  224.3 0.32 0
  224.4 3.35 3
  224.5 12.43 12
  224.6 26.79 26
  224.7 43.36 43
  224.8 60.22 60
  224.9 77.63 77
  225.0 93.15 93
  225.1 99.99 99
  225.2 92.82 92
  225.3 72.69 72
  225.4 45.63 45
  225.5 19.71 19
  225.6 2.8 2
  386.9 4.77 4
  387.0 7.21 7
  387.1 9.35 9
  387.2 9.44 9
  387.3 7.47 7
  387.4 4.61 4
  387.5 2.03 2
  432.4 1.61 1
  432.5 2.82 2
  432.6 5.32 5
  432.7 8.99 8
  432.8 12.88 12
  432.9 16.02 16
  433.0 18.18 18
  433.1 19.41 19
  433.2 18.93 18
  433.3 15.52 15
  433.4 9.51 9
  433.5 3.44 3
//

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