ACCESSION: MSBNK-HBM4EU-HB004086
RECORD_TITLE: Palitantin; LC-ESI-ITFT; MS2; CE: 40%; 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 7500

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 18.015 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$FOCUSED_ION: BASE_PEAK 277.1411
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1825505.71875
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$SPLASH: splash10-0a4i-0190000000-d8df32a7e77fc7e919d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0936 C5H12+ 1 72.0934 3.01
  145.1018 C11H13+ 1 145.1012 3.96
  173.1325 C13H17+ 1 173.1325 0.42
  191.1433 C13H19O+ 1 191.143 1.2
  193.1224 C12H17O2+ 1 193.1223 0.31
  201.1274 C14H17O+ 1 201.1274 0.29
  219.1381 C14H19O2+ 1 219.138 0.85
  237.1485 C14H21O3+ 1 237.1485 0.02
  255.159 C14H23O4+ 1 255.1591 -0.18
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0936 5359.2 29
  145.1018 2670.8 14
  173.1325 8687.2 47
  191.1433 7755 42
  193.1224 19698.8 108
  201.1274 14900.2 82
  219.1381 33621.2 185
  237.1485 80247.1 441
  255.159 181449.4 999
//