ACCESSION: MSBNK-HBM4EU-HB003576
RECORD_TITLE: Fusapyrone; 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 36
CH$NAME: Fusapyrone
CH$NAME: 3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C34H54O9
CH$EXACT_MASS: 606.3768
CH$SMILES: CCCCCCC(C)CC(=CC(CO)C=C(C)C=CC(C(C)(C)C1=CC(=C(C(=O)O1)C2C(C(CC(O2)CO)O)O)O)O)C
CH$IUPAC: InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3
CH$LINK: CAS
156856-31-4
CH$LINK: PUBCHEM
CID:76169512
CH$LINK: INCHIKEY
HEECQDWUNPZALD-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 26.680 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$FOCUSED_ION: BASE_PEAK 607.3855
MS$FOCUSED_ION: PRECURSOR_M/Z 607.3841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6682809.754395
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: splash10-004j-0590000000-e520250341ce37cf9b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0856 C9H11+ 1 119.0855 1
121.0648 C8H9O+ 1 121.0648 0.29
145.1014 C11H13+ 1 145.1012 1.23
149.0598 C9H9O2+ 1 149.0597 0.69
155.0709 C8H11O3+ 1 155.0703 4.09
167.0707 C9H11O3+ 1 167.0703 2.44
179.0705 C10H11O3+ 1 179.0703 1.06
187.0756 C12H11O2+ 1 187.0754 1.49
195.0656 C10H11O4+ 1 195.0652 1.97
197.0811 C10H13O4+ 1 197.0808 1.22
201.0917 C13H13O2+ 1 201.091 3.41
229.0862 C14H13O3+ 1 229.0859 1.31
247.0969 C14H15O4+ 1 247.0965 1.84
265.1072 C14H17O5+ 1 265.1071 0.71
271.2411 C20H31+ 1 271.242 -3.34
289.2526 C20H33O+ 1 289.2526 0.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
119.0856 2969.5 32
121.0648 4960.8 53
145.1014 5512.5 59
149.0598 5970 64
155.0709 7427.9 80
167.0707 13249.8 143
179.0705 7262.5 78
187.0756 4543.9 49
195.0656 23353.9 253
197.0811 17824.1 193
201.0917 11541.9 125
229.0862 91926.9 999
247.0969 14842.8 161
265.1072 13229.3 143
271.2411 3896.7 42
289.2526 6708.2 72
//
