ACCESSION: MSBNK-HBM4EU-HB003817
RECORD_TITLE: Trypacidin; 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 101
CH$NAME: Trypacidin
CH$NAME: methyl 4,5`-dimethoxy-6-methyl-3,3`-dioxospiro[1-benzofuran-2,6`-cyclohexa-1,4-diene]-1`-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H16O7
CH$EXACT_MASS: 344.0896
CH$SMILES: CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC
CH$IUPAC: InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3
CH$LINK: CAS
1900-29-4
CH$LINK: PUBCHEM
CID:3035292
CH$LINK: INCHIKEY
KMZYINVXZDQCKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2299570
CH$LINK: COMPTOX
DTXSID00940533
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 17.352 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$FOCUSED_ION: BASE_PEAK 345.098
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30402486.30908
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: splash10-00di-0091000000-d6899dd3ddf63402b45d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0238 C7H5O3+ 1 137.0233 3.38
163.0752 C10H11O2+ 1 163.0754 -1.17
169.065 C12H9O+ 1 169.0648 1.23
173.0589 C11H9O2+ 1 173.0597 -4.55
185.06 C12H9O2+ 1 185.0597 1.72
186.0666 C12H10O2+ 1 186.0675 -4.99
197.06 C13H9O2+ 1 197.0597 1.58
198.068 C13H10O2+ 1 198.0675 2.59
199.0757 C13H11O2+ 1 199.0754 1.67
201.0555 C12H9O3+ 1 201.0546 4.29
211.0762 C14H11O2+ 1 211.0754 3.87
212.084 C14H12O2+ 1 212.0832 3.76
213.0556 C13H9O3+ 1 213.0546 4.7
215.0705 C13H11O3+ 1 215.0703 1.16
224.0832 C15H12O2+ 1 224.0832 0.1
226.0626 C14H10O3+ 1 226.0624 0.7
227.0706 C14H11O3+ 1 227.0703 1.57
228.0775 C14H12O3+ 1 228.0781 -2.64
229.0503 C13H9O4+ 1 229.0495 3.54
229.0863 C14H13O3+ 1 229.0859 1.77
230.0942 C14H14O3+ 1 230.0937 2.04
239.0706 C15H11O3+ 1 239.0703 1.33
240.0784 C15H12O3+ 1 240.0781 1.46
241.05 C14H9O4+ 1 241.0495 2.07
241.0865 C15H13O3+ 1 241.0859 2.29
242.0575 C14H10O4+ 1 242.0574 0.49
243.0656 C14H11O4+ 1 243.0652 1.76
244.0735 C14H12O4+ 1 244.073 1.89
252.0429 C15H8O4+ 1 252.0417 4.81
252.0781 C16H12O3+ 1 252.0781 0.12
253.0505 C15H9O4+ 1 253.0495 3.66
254.0582 C15H10O4+ 1 254.0574 3.12
255.0655 C15H11O4+ 1 255.0652 1.26
256.0735 C15H12O4+ 1 256.073 1.98
257.0811 C15H13O4+ 1 257.0808 1.21
258.0889 C15H14O4+ 1 258.0887 1.04
268.0735 C16H12O4+ 1 268.073 1.89
269.0452 C15H9O5+ 1 269.0444 2.78
269.0812 C16H13O4+ 1 269.0808 1.39
270.0531 C15H10O5+ 1 270.0523 2.95
270.0889 C16H14O4+ 1 270.0887 0.77
271.0604 C15H11O5+ 1 271.0601 1.2
283.0601 C16H11O5+ 1 283.0601 0
285.076 C16H13O5+ 1 285.0757 0.99
286.0838 C16H14O5+ 1 286.0836 0.84
298.0476 C16H10O6+ 1 298.0472 1.47
301.1073 C17H17O5+ 1 301.1071 0.7
313.071 C17H13O6+ 1 313.0707 1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
137.0238 12031.5 3
163.0752 14389.4 4
169.065 11672.9 3
173.0589 3617.9 1
185.06 6516.2 1
186.0666 9406.6 2
197.06 16788.4 4
198.068 15358.2 4
199.0757 13851 3
201.0555 13201 3
211.0762 5200.4 1
212.084 9962.7 2
213.0556 20174.2 5
215.0705 17334.7 4
224.0832 20604.1 5
226.0626 45533.7 13
227.0706 83120.6 23
228.0775 23617.4 6
229.0503 8435.1 2
229.0863 47411.2 13
230.0942 9998.9 2
239.0706 10835.7 3
240.0784 415431.8 118
241.05 55568.5 15
241.0865 107083.1 30
242.0575 105173.5 30
243.0656 401963.2 114
244.0735 11465.2 3
252.0429 13674.3 3
252.0781 32344 9
253.0505 8173.8 2
254.0582 12507.2 3
255.0655 114690.2 32
256.0735 162290.3 46
257.0811 1632211.6 466
258.0889 198758.8 56
268.0735 114953.2 32
269.0452 39919.7 11
269.0812 195044.7 55
270.0531 140321.2 40
270.0889 18435.3 5
271.0604 3492507.8 999
283.0601 25084.4 7
285.076 487874.8 139
286.0838 526051.8 150
298.0476 519571.9 148
301.1073 385946.7 110
313.071 705288.9 201
//
