MassBank MassBank Search Contents Download

MassBank Record: MSBNK-NaToxAq-NA002206

Caudatoside; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA002206
RECORD_TITLE: Caudatoside; LC-ESI-ITFT; MS2; CE: 50%; 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 32

CH$NAME: Caudatoside
CH$NAME: (2S,7S,7aS)-7-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3a,7a-dihydro-3H-indene-6,1`-cyclopropane]-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H32O9
CH$EXACT_MASS: 428.2046
CH$SMILES: CC1=C(C2C[C@@](C(=O)[C@@H]2[C@](C13CC3)(C)O)(C)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H32O9/c1-9-16(30-18-15(26)14(25)13(24)11(7-22)29-18)10-6-19(2,8-23)17(27)12(10)20(3,28)21(9)4-5-21/h10-15,18,22-26,28H,4-8H2,1-3H3/t10?,11-,12-,13-,14+,15-,18+,19+,20+/m1/s1
CH$LINK: PUBCHEM CID:102065498
CH$LINK: INCHIKEY NIERWTDCCGPRCQ-ZFVALMAISA-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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 8.228 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 162.9879
MS$FOCUSED_ION: PRECURSOR_M/Z 451.1939
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$SPLASH: splash10-00di-0090000000-65ccf2a2df32e53adfdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  203.0525 C6H12NaO6+ 1 203.0526 -0.3
  253.1202 C15H18NaO2+ 1 253.1199 1.06
  271.1301 C15H20NaO3+ 1 271.1305 -1.22
  433.1841 C21H30NaO8+ 1 433.1833 1.99
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  203.0525 5643.2 47
  253.1202 5976.1 50
  271.1301 119179.4 999
  433.1841 13423.6 112
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo