ACCESSION: MSBNK-RIKEN_NPDepo-NGA04770
RECORD_TITLE: Geniposide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00b9-0890000000-b94886795b82e71a7939
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  100.2 0.31 0
  100.3 2.4 2
  100.4 7.05 7
  100.5 12.8 12
  100.6 18.28 18
  100.7 23.03 23
  100.8 27.77 27
  100.9 32.68 32
  101.0 35.56 35
  101.1 32.67 32
  101.2 22.92 22
  101.3 10.62 10
  101.4 1.99 1
  122.2 0.48 0
  122.3 2.17 2
  122.4 6.82 6
  122.5 14.91 14
  122.6 26.39 26
  122.7 39.17 39
  122.8 51.71 51
  122.9 62.62 62
  123.0 69.04 68
  123.1 67.32 67
  123.2 56.01 55
  123.3 37.84 37
  123.4 18.75 18
  123.5 4.74 4
  123.6 0.03 0
  206.3 0.27 0
  206.4 1.52 1
  206.5 4.42 4
  206.6 7.48 7
  206.7 9.17 9
  206.8 9.74 9
  206.9 10.02 10
  207.0 9.48 9
  207.1 7.07 7
  207.2 3.56 3
  207.3 0.93 0
  224.2 1.07 1
  224.3 1.47 1
  224.4 6.94 6
  224.5 18.33 18
  224.6 32.7 32
  224.7 46.6 46
  224.8 59.84 59
  224.9 73.84 73
  225.0 87.83 87
  225.1 98.32 98
  225.2 100.0 99
  225.3 87.21 87
  225.4 59.49 59
  225.5 26.86 26
  225.6 3.59 3
//