ACCESSION: MSBNK-HBM4EU-HB002960
RECORD_TITLE: NT 2 Toxin; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M-H]-
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 10

CH$NAME: NT 2 Toxin
CH$NAME: 15-Deacetylneosolaniol
CH$NAME: [4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-11-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₄O₇
CH$EXACT_MASS: 340.1522
CH$SMILES: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3
CH$LINK: CAS 76348-84-0
CH$LINK: CHEBI 169050
CH$LINK: PUBCHEM CID:10337297
CH$LINK: INCHIKEY CSYVMZMEBKUDRQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8512756

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.094 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 399.1661
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 139066.7675781
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 3.2.0

PK$SPLASH: splash10-000i-4009000000-2127ccad991199da7240
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0139 C2H3O2- 1 59.0139 0.78
  339.1444 C17H23O7- 1 339.1449 -1.57
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  59.0139 12820.9 499
  339.1444 25647.1 999
//