MassBank Record: 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) \n

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

CH$NAME: Geniposide CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C17H24O10 CH$EXACT_MASS: 388.37483 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: PUBCHEM CID:23089587 CH$LINK: INCHIKEY IBFYXTRXDNAPMM-NOPYRFGNSA-N
AC$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 //