ACCESSION: MSBNK-RIKEN_NPDepo-NGA04771
RECORD_TITLE: Geniposide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0fk9-0930000000-9a8449cbfe90ed2b040e
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  100.2 0.11 0
  100.3 1.58 1
  100.4 6.75 6
  100.5 16.92 16
  100.6 30.26 30
  100.7 43.3 43
  100.8 53.84 53
  100.9 62.9 62
  101.0 71.06 70
  101.1 73.26 73
  101.2 62.21 62
  101.3 38.82 38
  101.4 15.21 15
  101.5 1.32 1
  122.2 1.1 1
  122.3 3.16 3
  122.4 6.76 6
  122.5 13.44 13
  122.6 26.51 26
  122.7 46.83 46
  122.8 69.78 69
  122.9 88.85 88
  123.0 99.82 99
  123.1 100.0 99
  123.2 87.37 87
  123.3 63.59 63
  123.4 35.8 35
  123.5 13.37 13
  123.6 2.03 2
  206.4 0.6 0
  206.5 1.8 1
  206.6 4.54 4
  206.7 10.17 10
  206.8 18.14 18
  206.9 23.36 23
  207.0 21.44 21
  207.1 14.15 14
  207.2 7.32 7
  207.3 4.05 4
  207.4 2.55 2
  224.3 1.68 1
  224.4 3.23 3
  224.5 5.22 5
  224.6 10.48 10
  224.7 22.31 22
  224.8 36.5 36
  224.9 46.03 45
  225.0 48.96 48
  225.1 49.88 49
  225.2 50.46 50
  225.3 45.38 45
  225.4 31.28 31
  225.5 13.92 13
  225.6 3.45 3
//