ACCESSION: MSBNK-HBM4EU-HB003774
RECORD_TITLE: Citreoviridin; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-000l-0910000000-c53a29bf1137afd9dfa5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0489 C5H7O+ 1 83.0491 -3.37
89.0597 C4H9O2+ 1 89.0597 -0.52
95.0851 C7H11+ 1 95.0855 -4.91
105.0701 C8H9+ 1 105.0699 1.66
107.0851 C8H11+ 1 107.0855 -4.37
109.0645 C7H9O+ 1 109.0648 -2.83
119.0854 C9H11+ 1 119.0855 -1.31
123.0809 C8H11O+ 1 123.0804 3.64
127.075 C7H11O2+ 1 127.0754 -2.47
131.0855 C10H11+ 1 131.0855 -0.57
133.101 C10H13+ 1 133.1012 -1.07
135.0804 C9H11O+ 1 135.0804 -0.37
137.0964 C9H13O+ 1 137.0961 2.03
139.039 C7H7O3+ 1 139.039 0.32
143.0855 C11H11+ 1 143.0855 -0.3
144.0932 C11H12+ 1 144.0934 -1.12
145.0859 C7H13O3+ 1 145.0859 -0.16
151.075 C9H11O2+ 1 151.0754 -2.61
157.1013 C12H13+ 1 157.1012 0.6
161.0959 C11H13O+ 1 161.0961 -0.99
165.0548 C9H9O3+ 1 165.0546 1.24
165.091 C10H13O2+ 1 165.091 -0.29
167.0702 C9H11O3+ 1 167.0703 -0.3
177.0904 C11H13O2+ 1 177.091 -3.3
179.0702 C10H11O3+ 1 179.0703 -0.39
185.0964 C13H13O+ 1 185.0961 1.68
191.0698 C11H11O3+ 1 191.0703 -2.34
193.0855 C11H13O3+ 1 193.0859 -1.96
205.0862 C12H13O3+ 1 205.0859 1.21
209.0811 C11H13O4+ 1 209.0808 1.18
221.0803 C12H13O4+ 1 221.0808 -2.44
221.1327 C17H17+ 1 221.1325 1.06
259.1342 C16H19O3+ 1 259.1329 4.96
269.1544 C18H21O2+ 1 269.1536 2.91
285.1488 C18H21O3+ 1 285.1485 1.03
287.1647 C18H23O3+ 1 287.1642 2.01
297.148 C19H21O3+ 1 297.1485 -1.76
315.1586 C19H23O4+ 1 315.1591 -1.57
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
83.0489 6967.6 85
89.0597 10825.4 133
95.0851 2735.1 33
105.0701 2155.5 26
107.0851 2660.6 32
109.0645 4790.3 58
119.0854 5003.7 61
123.0809 3728.6 45
127.075 5811.1 71
131.0855 8090.8 99
133.101 5185.6 63
135.0804 3585.5 44
137.0964 7051.7 86
139.039 81290.3 999
143.0855 25773.9 316
144.0932 3102.6 38
145.0859 6137.6 75
151.075 6725.8 82
157.1013 6872 84
161.0959 8842.3 108
165.0548 2310.4 28
165.091 7043.9 86
167.0702 18276.9 224
177.0904 2472.8 30
179.0702 14858.8 182
185.0964 7071.7 86
191.0698 11599.3 142
193.0855 18548.3 227
205.0862 4741.3 58
209.0811 1710.8 21
221.0803 9203.7 113
221.1327 2990.1 36
259.1342 5657.3 69
269.1544 3438.5 42
285.1488 14199.8 174
287.1647 1891 23
297.148 13800.5 169
315.1586 3945.3 48
//
