ACCESSION: MSBNK-HBM4EU-HB003564
RECORD_TITLE: Epiequisetin; LC-ESI-ITFT; MS2; CE: 15%; 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 33

CH$NAME: Epiequisetin
CH$NAME: 3-[(1,6-dimethyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₁NO₄
CH$EXACT_MASS: 373.2253
CH$SMILES: CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)C
CH$IUPAC: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3
CH$LINK: CAS 7749-43-6
CH$LINK: PUBCHEM CID:57347512
CH$LINK: INCHIKEY QNQBPPQLRODXET-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 28.042 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$FOCUSED_ION: BASE_PEAK 374.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 374.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9559347.09082
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$SPLASH: splash10-00di-0009000000-ce0687b18db429e39874
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0851 C9H11+ 1 119.0855 -3.42
  147.117 C11H15+ 1 147.1168 0.85
  170.0811 C8H12NO3+ 1 170.0812 -0.62
  175.1483 C13H19+ 1 175.1481 1.16
  177.1634 C13H21+ 1 177.1638 -2.37
  200.0918 C9H14NO4+ 1 200.0917 0.48
  205.1948 C15H25+ 1 205.1951 -1.52
  346.2376 C21H32NO3+ 1 346.2377 -0.08
  356.2223 C22H30NO3+ 1 356.222 0.84
  374.2328 C22H32NO4+ 1 374.2326 0.46
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  119.0851 4177.8 2
  147.117 5382.2 3
  170.0811 3768.7 2
  175.1483 153323.4 105
  177.1634 5658.8 3
  200.0918 35355 24
  205.1948 5645.2 3
  346.2376 32383.1 22
  356.2223 173811.9 119
  374.2328 1450568.4 999
//