ACCESSION: MSBNK-HBM4EU-HB003772
RECORD_TITLE: Citreoviridin; LC-ESI-ITFT; MS2; CE: 20%; 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 89
CH$NAME: Citreoviridin
CH$NAME: 6-[8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H30O6
CH$EXACT_MASS: 402.2042
CH$SMILES: CC1C(C(C(O1)(C)C=C(C)C=CC=CC=CC2=C(C(=CC(=O)O2)OC)C)O)(C)O
CH$IUPAC: InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3
CH$LINK: CAS
25425-12-1
CH$LINK: PUBCHEM
CID:293275
CH$LINK: INCHIKEY
JLSVDPQAIKFBTO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
258843
AC$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 20 % (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$CHROMATOGRAPHY: RETENTION_TIME 21.725 min
AC$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 403.2119
MS$FOCUSED_ION: PRECURSOR_M/Z 403.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3639468.507568
MS$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$SPLASH: splash10-0udi-0020900000-23292c02d9308ac077de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.039 C7H7O3+ 1 139.039 -0.01
143.0856 C11H11+ 1 143.0855 0.34
145.0856 C7H13O3+ 1 145.0859 -2.05
161.0963 C11H13O+ 1 161.0961 1.47
165.0909 C10H13O2+ 1 165.091 -0.39
167.0703 C9H11O3+ 1 167.0703 -0.02
179.071 C10H11O3+ 1 179.0703 3.95
193.0855 C11H13O3+ 1 193.0859 -2.12
259.1328 C16H19O3+ 1 259.1329 -0.46
269.1526 C18H21O2+ 1 269.1536 -3.78
285.1484 C18H21O3+ 1 285.1485 -0.46
297.1486 C19H21O3+ 1 297.1485 0.19
315.1592 C19H23O4+ 1 315.1591 0.47
403.2114 C23H31O6+ 1 403.2115 -0.37
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
139.039 7932.3 16
143.0856 4033.5 8
145.0856 2372.5 4
161.0963 3631.9 7
165.0909 2164.8 4
167.0703 3661.4 7
179.071 2063.4 4
193.0855 5304.2 11
259.1328 11194.1 23
269.1526 2945.3 6
285.1484 37070.2 77
297.1486 66496.3 138
315.1592 47195.4 98
403.2114 479362.9 999
//
