ACCESSION: MSBNK-HBM4EU-HB003773
RECORD_TITLE: Citreoviridin; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-0frj-0971300000-221746d0aa5ed3f92494
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0489 C5H7O+ 1 83.0491 -3.46
89.0597 C4H9O2+ 1 89.0597 -0.6
107.0857 C8H11+ 1 107.0855 1.4
127.0753 C7H11O2+ 1 127.0754 -0.07
131.0852 C10H11+ 1 131.0855 -2.78
133.1014 C10H13+ 1 133.1012 1.33
135.0801 C9H11O+ 1 135.0804 -2.74
137.096 C9H13O+ 1 137.0961 -0.53
139.039 C7H7O3+ 1 139.039 -0.12
143.0855 C11H11+ 1 143.0855 0.02
145.0857 C7H13O3+ 1 145.0859 -1.21
151.0751 C9H11O2+ 1 151.0754 -1.8
157.1013 C12H13+ 1 157.1012 1.09
161.0959 C11H13O+ 1 161.0961 -1.37
165.0914 C10H13O2+ 1 165.091 2.57
167.0701 C9H11O3+ 1 167.0703 -0.75
177.0911 C11H13O2+ 1 177.091 0.66
179.0701 C10H11O3+ 1 179.0703 -1.07
191.0704 C11H11O3+ 1 191.0703 0.94
193.0859 C11H13O3+ 1 193.0859 -0.14
205.0865 C12H13O3+ 1 205.0859 2.78
209.0804 C11H13O4+ 1 209.0808 -2.1
221.0814 C12H13O4+ 1 221.0808 2.6
221.1335 C17H17+ 1 221.1325 4.58
237.1276 C17H17O+ 1 237.1274 0.81
259.1331 C16H19O3+ 1 259.1329 0.96
269.1523 C18H21O2+ 1 269.1536 -4.69
285.1482 C18H21O3+ 1 285.1485 -1.11
287.1634 C18H23O3+ 1 287.1642 -2.56
297.1484 C19H21O3+ 1 297.1485 -0.42
315.1583 C19H23O4+ 1 315.1591 -2.44
403.2111 C23H31O6+ 1 403.2115 -1.05
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
83.0489 7457.9 96
89.0597 5379.4 69
107.0857 2947.9 38
127.0753 7311.1 94
131.0852 4721.2 61
133.1014 6406.4 82
135.0801 3483.6 45
137.096 3630.5 46
139.039 55075.7 712
143.0855 24306 314
145.0857 6780.8 87
151.0751 3558.9 46
157.1013 7625.3 98
161.0959 12957.6 167
165.0914 7471.5 96
167.0701 18946.4 245
177.0911 2745 35
179.0701 9663.6 125
191.0704 10389.2 134
193.0859 20549.5 266
205.0865 6784.8 87
209.0804 3815.9 49
221.0814 12865.5 166
221.1335 3044.9 39
237.1276 2792.7 36
259.1331 13735 177
269.1523 8259.6 106
285.1482 47661.7 617
287.1634 5688 73
297.1484 77169.8 999
315.1583 37741.1 488
403.2111 73394 950
//
