ACCESSION: MSBNK-HBM4EU-HB004088
RECORD_TITLE: Palitantin; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0006-0910000000-7a0559f687852ebc08d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0932 C5H12+ 1 72.0934 -1.97
117.0698 C9H9+ 1 117.0699 -0.84
131.0853 C10H11+ 1 131.0855 -1.97
133.1008 C10H13+ 1 133.1012 -2.84
135.1167 C10H15+ 1 135.1168 -0.63
137.0599 C8H9O2+ 1 137.0597 1.63
145.1007 C11H13+ 1 145.1012 -3.62
147.1175 C11H15+ 1 147.1168 4.53
157.1018 C12H13+ 1 157.1012 4.08
159.0808 C11H11O+ 1 159.0804 2.22
173.1325 C13H17+ 1 173.1325 0.33
183.1171 C14H15+ 1 183.1168 1.46
191.1436 C13H19O+ 1 191.143 2.88
193.1221 C12H17O2+ 1 193.1223 -1.27
201.1273 C14H17O+ 1 201.1274 -0.62
219.1378 C14H19O2+ 1 219.138 -0.75
237.1482 C14H21O3+ 1 237.1485 -1.33
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
72.0932 3054.3 95
117.0698 4926.1 154
131.0853 7816 245
133.1008 4922.4 154
135.1167 4738.9 148
137.0599 12641.8 396
145.1007 7125.1 223
147.1175 3530.2 110
157.1018 2306.9 72
159.0808 3351.7 105
173.1325 12078.2 378
183.1171 3354.6 105
191.1436 5432.1 170
193.1221 31853.5 999
201.1273 11255.6 353
219.1378 8574.6 268
237.1482 2621 82
//
