ACCESSION: MSBNK-HBM4EU-HB003712
RECORD_TITLE: Palitantin; LC-ESI-ITFT; MS2; CE: 30%; 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 75

CH$NAME: Palitantin
CH$NAME: 5-hepta-1,3-dienyl-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂O₄
CH$EXACT_MASS: 254.1518
CH$SMILES: CCCC=CC=CC1CC(C(C(=O)C1CO)O)O
CH$IUPAC: InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3
CH$LINK: CAS 15265-28-8
CH$LINK: PUBCHEM CID:317008
CH$LINK: INCHIKEY MPOXQBRZHHNMER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 280570

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 17.930 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$FOCUSED_ION: BASE_PEAK 277.1413
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 778690.8859863
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$SPLASH: splash10-0006-0900000000-e112487e60ae7b17c849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.1166 C12H15+ 1 159.1168 -1.67
  173.1324 C13H17+ 1 173.1325 -0.29
  193.1222 C12H17O2+ 1 193.1223 -0.76
  201.1274 C14H17O+ 1 201.1274 -0.04
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  159.1166 4394 305
  173.1324 5216.3 362
  193.1222 14374.2 999
  201.1274 2658 184
//