ACCESSION: MSBNK-HBM4EU-HB003061
RECORD_TITLE: Fusapyrone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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-1930021000-6aebe40f0f0f06c839bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.014 C2H3O2- 1 59.0139 2.11
81.0345 C5H5O- 1 81.0346 -0.83
83.0136 C4H3O2- 1 83.0139 -2.98
96.0213 C5H4O2- 1 96.0217 -3.92
107.0506 C7H7O- 1 107.0502 2.93
108.022 C6H4O2- 1 108.0217 2.61
123.0816 C8H11O- 1 123.0815 0.81
133.0659 C9H9O- 1 133.0659 0.28
136.0526 C8H8O2- 1 136.053 -3.1
151.0764 C9H11O2- 1 151.0765 -0.24
152.0113 C7H4O4- 1 152.0115 -1.29
177.0925 C11H13O2- 1 177.0921 2.05
194.0582 C10H10O4- 1 194.0585 -1.23
195.0662 C10H11O4- 1 195.0663 -0.26
275.2382 C19H31O- 1 275.238 0.64
298.1053 C14H18O7- 1 298.1058 -1.85
299.1133 C14H19O7- 1 299.1136 -0.98
330.1117 C18H18O6- 1 330.1109 2.58
417.3021 C26H41O4- 1 417.301 2.49
471.3124 C29H43O5- 1 471.3116 1.72
501.3222 C30H45O6- 1 501.3222 0.17
605.3697 C34H53O9- 1 605.3695 0.25
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
59.014 3406.7 26
81.0345 15401.9 120
83.0136 4197 32
96.0213 5916.1 46
107.0506 4390.4 34
108.022 4687.1 36
123.0816 13685.4 106
133.0659 13573.1 105
136.0526 3167.8 24
151.0764 127990.4 999
152.0113 2379.9 18
177.0925 5721.9 44
194.0582 8381.8 65
195.0662 69714.5 544
275.2382 9678 75
298.1053 42844.2 334
299.1133 32456.1 253
330.1117 2103.5 16
417.3021 3951 30
471.3124 5456.7 42
501.3222 67432 526
605.3697 56352.7 439
//
