ACCESSION: MSBNK-RIKEN_NPDepo-NGA04772
RECORD_TITLE: Geniposide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0fk9-0910000000-832a2850a38af7764fce
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  100.0 0.73 0
  100.1 2.63 2
  100.2 5.71 5
  100.3 8.64 8
  100.4 10.62 10
  100.5 13.04 13
  100.6 17.9 17
  100.7 27.82 27
  100.8 46.73 46
  100.9 73.7 73
  101.0 96.65 96
  101.1 99.99 99
  101.2 80.58 80
  101.3 50.36 50
  101.4 25.0 24
  101.5 8.44 8
  101.6 0.47 0
  122.2 0.21 0
  122.3 1.23 1
  122.4 5.37 5
  122.5 15.8 15
  122.6 31.88 31
  122.7 49.01 48
  122.8 64.43 64
  122.9 78.78 78
  123.0 90.66 90
  123.1 92.34 92
  123.2 76.59 76
  123.3 47.11 47
  123.4 17.75 17
  123.5 2.0 1
  146.5 1.85 1
  146.6 3.18 3
  146.7 5.18 5
  146.8 7.26 7
  146.9 8.05 8
  147.0 6.56 6
  147.1 3.59 3
  206.5 2.16 2
  206.6 4.52 4
  206.7 10.23 10
  206.8 20.15 20
  206.9 31.76 31
  207.0 38.78 38
  207.1 35.9 35
  207.2 24.38 24
  207.3 11.23 11
  207.4 4.18 4
//