ACCESSION: MSBNK-NaToxAq-NA002172
RECORD_TITLE: Ptesculentoside; LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+Na]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 31

CH$NAME: Ptesculentoside
CH$NAME: (2S,3aR,7S,7aR)-7-hydroxy-2-(hydroxymethyl)-5,7-dimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1`-cyclopropane]-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₃₀O₉
CH$EXACT_MASS: 414.1890
CH$SMILES: CC1=C[C@@]2(C[C@H](C(=O)[C@@H]2[C@](C13CC3)(C)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C20H30O9/c1-9-5-20(29-17-15(26)14(25)13(24)11(8-22)28-17)6-10(7-21)12(23)16(20)18(2,27)19(9)3-4-19/h5,10-11,13-17,21-22,24-27H,3-4,6-8H2,1-2H3/t10-,11+,13+,14-,15+,16+,17-,18-,20-/m0/s1
CH$LINK: PUBCHEM CID:101502412
CH$LINK: INCHIKEY WHTLSLQCKFRZNC-UKNDVWRISA-N

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.9675
MS$FOCUSED_ION: PRECURSOR_M/Z 437.1782
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-0pb9-0090000000-1ac3c883af4fc8054c39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0524 C6H12NaO6+ 1 203.0526 -1.18
  257.1141 C14H18NaO3+ 1 257.1148 -2.9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  203.0524 2851.6 956
  257.1141 2978.6 999
//