ACCESSION: MSBNK-HBM4EU-HB003062
RECORD_TITLE: Fusapyrone; 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 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$EXACT_MASS: 606.37678
CH$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 NEGATIVE
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 26.686 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$FOCUSED_ION: BASE_PEAK 605.3697
MS$FOCUSED_ION: PRECURSOR_M/Z 605.3695
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11428974.63452
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: splash10-0udj-0920000000-fa0003de7daf5874fff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.014 C2H3O2- 1 59.0139 2.23
81.0346 C5H5O- 1 81.0346 0.21
83.014 C4H3O2- 1 83.0139 2.16
96.0215 C5H4O2- 1 96.0217 -1.94
107.0502 C7H7O- 1 107.0502 -0.56
108.0218 C6H4O2- 1 108.0217 0.99
123.0818 C8H11O- 1 123.0815 1.92
133.0659 C9H9O- 1 133.0659 0.16
136.0529 C8H8O2- 1 136.053 -0.3
151.0765 C9H11O2- 1 151.0765 0.47
152.0118 C7H4O4- 1 152.0115 2.22
177.0922 C11H13O2- 1 177.0921 0.75
194.0584 C10H10O4- 1 194.0585 -0.13
195.0663 C10H11O4- 1 195.0663 0.13
275.2377 C19H31O- 1 275.238 -1.25
298.1056 C14H18O7- 1 298.1058 -0.82
299.1135 C14H19O7- 1 299.1136 -0.37
417.3024 C26H41O4- 1 417.301 3.29
471.3134 C29H43O5- 1 471.3116 3.86
501.3223 C30H45O6- 1 501.3222 0.35
605.3676 C34H53O9- 1 605.3695 -3.08
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
59.014 4300.9 21
81.0346 16161.4 80
83.014 5164.4 25
96.0215 5032.1 25
107.0502 7931 39
108.0218 12390.3 61
123.0818 27123.7 135
133.0659 22327.2 111
136.0529 4256.2 21
151.0765 200043.5 999
152.0118 5811.4 29
177.0922 9730.3 48
194.0584 38214 190
195.0663 130447.7 651
275.2377 19743.1 98
298.1056 71878.6 358
299.1135 21125.5 105
417.3024 4269.7 21
471.3134 12183.7 60
501.3223 43462.4 217
605.3676 12177 60
//
