ACCESSION: MSBNK-HBM4EU-HB004087
RECORD_TITLE: Palitantin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0006-0940000000-cf2cd732b8f02d9b5c2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0698 C9H9+ 1 117.0699 -0.45
  131.0851 C10H11+ 1 131.0855 -3.6
  133.1016 C10H13+ 1 133.1012 3.35
  135.1167 C10H15+ 1 135.1168 -0.97
  137.0595 C8H9O2+ 1 137.0597 -1.27
  145.1009 C11H13+ 1 145.1012 -2.04
  147.1167 C11H15+ 1 147.1168 -0.97
  157.1012 C12H13+ 1 157.1012 0.1
  159.0804 C11H11O+ 1 159.0804 -0.28
  173.1324 C13H17+ 1 173.1325 -0.73
  183.1159 C14H15+ 1 183.1168 -4.87
  191.1424 C13H19O+ 1 191.143 -3.43
  193.1221 C12H17O2+ 1 193.1223 -0.88
  201.1275 C14H17O+ 1 201.1274 0.59
  219.1382 C14H19O2+ 1 219.138 1.2
  237.1486 C14H21O3+ 1 237.1485 0.54
  255.1597 C14H23O4+ 1 255.1591 2.45
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.0698 2312.3 46
  131.0851 6067.4 122
  133.1016 3540.9 71
  135.1167 3116.6 62
  137.0595 5870.3 118
  145.1009 5498.5 110
  147.1167 3635.4 73
  157.1012 4232.5 85
  159.0804 3333.8 67
  173.1324 21083.7 424
  183.1159 4101.7 82
  191.1424 11043.5 222
  193.1221 49597.3 999
  201.1275 15895.2 320
  219.1382 23372.8 470
  237.1486 17200.8 346
  255.1597 5891.8 118
//