ACCESSION: MSBNK-HBM4EU-HB003775
RECORD_TITLE: Citreoviridin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 21.725 min
AC$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$SPLASH: splash10-000l-0900000000-6364b22d29ea4f761450
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.049 C5H7O+ 1 83.0491 -2.27
89.0598 C4H9O2+ 1 89.0597 0.59
109.0647 C7H9O+ 1 109.0648 -1.01
119.086 C9H11+ 1 119.0855 3.82
123.0806 C8H11O+ 1 123.0804 0.97
127.0747 C7H11O2+ 1 127.0754 -4.81
128.0618 C10H8+ 1 128.0621 -2.34
129.0695 C10H9+ 1 129.0699 -2.64
131.0858 C10H11+ 1 131.0855 2.34
133.1008 C10H13+ 1 133.1012 -2.79
135.0803 C9H11O+ 1 135.0804 -1.05
137.0955 C9H13O+ 1 137.0961 -4.42
139.039 C7H7O3+ 1 139.039 0.32
143.0855 C11H11+ 1 143.0855 -0.08
144.0935 C11H12+ 1 144.0934 1.11
151.0754 C9H11O2+ 1 151.0754 0.42
157.1013 C12H13+ 1 157.1012 1.09
161.0964 C11H13O+ 1 161.0961 2.14
165.0906 C10H13O2+ 1 165.091 -2.51
167.0701 C9H11O3+ 1 167.0703 -0.84
179.071 C10H11O3+ 1 179.0703 3.95
185.0968 C13H13O+ 1 185.0961 3.65
191.0708 C11H11O3+ 1 191.0703 2.77
193.0855 C11H13O3+ 1 193.0859 -2.2
237.1268 C17H17O+ 1 237.1274 -2.6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
83.049 9848.1 191
89.0598 6362.1 123
109.0647 5049.5 98
119.086 5243.3 101
123.0806 3577 69
127.0747 2463.5 47
128.0618 2837.4 55
129.0695 3318.1 64
131.0858 7741 150
133.1008 4406.1 85
135.0803 3457 67
137.0955 2829.9 54
139.039 51467.5 999
143.0855 16178.3 314
144.0935 2705.5 52
151.0754 11588.1 224
157.1013 4627.3 89
161.0964 3655.3 70
165.0906 3217.9 62
167.0701 19615 380
179.071 5302.6 102
185.0968 3944 76
191.0708 8142.5 158
193.0855 12872.4 249
237.1268 2002.6 38
//
