MassBank Record: NGA05161



 17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05161
RECORD_TITLE: 17a-helveticoside; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant, Cardanolides

CH$NAME: 17a-helveticoside CH$COMPOUND_CLASS: Steroids CH$FORMULA: C29H42O9 CH$EXACT_MASS: 534.65269 CH$SMILES: CC1OC(OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O CH$IUPAC: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18?,19-,20-,21?,22?,24?,25?,26+,27-,28?,29?/m0/s1 CH$LINK: CAS 6869-17-6 CH$LINK: PUBCHEM CID:174747 CH$LINK: INCHIKEY QBILRDAMJUPXCX-FQDFIMLHSA-N
AC$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$SPLASH: splash10-004i-0002090000-1c3592e81d8c7f5ff6a4 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 384.3 0.56 0 384.4 2.59 2 384.5 7.51 7 384.6 14.62 14 384.7 21.7 21 384.8 26.69 26 384.9 28.35 28 385.0 25.82 25 385.1 19.48 19 385.2 12.47 12 385.3 8.48 8 385.4 8.03 8 385.5 8.12 8 385.6 6.17 6 385.7 3.04 3 578.3 0.78 0 578.4 4.02 4 578.5 12.33 12 578.6 27.12 27 578.7 49.42 49 578.8 72.48 72 578.9 86.76 86 579.0 87.33 87 579.1 80.3 80 579.2 79.0 78 579.3 89.6 89 579.4 99.96 99 579.5 90.11 90 579.6 56.76 56 579.7 19.41 19 579.8 1.36 1 //