ACCESSION: MSBNK-NaToxAq-NA001415
RECORD_TITLE: Aloin A; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
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 1

CH$NAME: Aloin A
CH$NAME: Barbaloin
CH$NAME: (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₂O₉
CH$EXACT_MASS: 418.1264
CH$SMILES: c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 1415-73-2
CH$LINK: CHEBI 2991
CH$LINK: KEGG C10305
CH$LINK: PUBCHEM CID:12305761
CH$LINK: INCHIKEY AFHJQYHRLPMKHU-OSYMLPPYSA-N
CH$LINK: CHEMSPIDER 24534069
CH$LINK: COMPTOX DTXSID0045967

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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 9.511 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 147.0804
MS$FOCUSED_ION: PRECURSOR_M/Z 419.1337
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-000i-0091200000-f713f018dd06c224db7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0753 C14H11O2+ 1 211.0754 -0.11
  239.0703 C15H11O3+ 1 239.0703 0.03
  257.0808 C15H13O4+ 1 257.0808 -0.14
  281.081 C17H13O4+ 1 281.0808 0.62
  365.1021 C21H17O6+ 1 365.102 0.47
  383.1125 C21H19O7+ 1 383.1125 -0.17
  401.123 C21H21O8+ 1 401.1231 -0.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  211.0753 28988.2 134
  239.0703 215747.8 999
  257.0808 20749.6 96
  281.081 6922.2 32
  365.1021 13103.4 60
  383.1125 22796.7 105
  401.123 86834.1 402
//