ACCESSION: MSBNK-HBM4EU-HB003818
RECORD_TITLE: Trypacidin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-00dl-0090000000-d19d74552fb41360b439
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
137.0238 C7H5O3+ 1 137.0233 3.16
163.0754 C10H11O2+ 1 163.0754 0.14
169.0652 C12H9O+ 1 169.0648 2.49
173.0599 C11H9O2+ 1 173.0597 1.27
185.0599 C12H9O2+ 1 185.0597 1.31
186.068 C12H10O2+ 1 186.0675 2.47
197.0602 C13H9O2+ 1 197.0597 2.44
198.0678 C13H10O2+ 1 198.0675 1.59
199.0756 C13H11O2+ 1 199.0754 1.44
201.0547 C12H9O3+ 1 201.0546 0.57
211.0755 C14H11O2+ 1 211.0754 0.54
212.0837 C14H12O2+ 1 212.0832 2.32
213.0553 C13H9O3+ 1 213.0546 3.06
215.0705 C13H11O3+ 1 215.0703 1.09
224.0838 C15H12O2+ 1 224.0832 2.9
226.0629 C14H10O3+ 1 226.0624 1.85
227.0708 C14H11O3+ 1 227.0703 2.38
228.0782 C14H12O3+ 1 228.0781 0.57
229.0492 C13H9O4+ 1 229.0495 -1.25
229.0864 C14H13O3+ 1 229.0859 2.11
230.0936 C14H14O3+ 1 230.0937 -0.55
239.0702 C15H11O3+ 1 239.0703 -0.2
240.0784 C15H12O3+ 1 240.0781 1.15
241.05 C14H9O4+ 1 241.0495 1.82
241.0862 C15H13O3+ 1 241.0859 1.34
242.0577 C14H10O4+ 1 242.0574 1.38
243.0656 C14H11O4+ 1 243.0652 1.57
244.0724 C14H12O4+ 1 244.073 -2.49
252.0427 C15H8O4+ 1 252.0417 3.97
252.0785 C16H12O3+ 1 252.0781 1.63
253.0506 C15H9O4+ 1 253.0495 4.26
254.0575 C15H10O4+ 1 254.0574 0.59
255.0655 C15H11O4+ 1 255.0652 1.32
256.0734 C15H12O4+ 1 256.073 1.5
257.0811 C15H13O4+ 1 257.0808 1.21
258.0888 C15H14O4+ 1 258.0887 0.69
268.074 C16H12O4+ 1 268.073 3.83
269.045 C15H9O5+ 1 269.0444 2.1
269.0811 C16H13O4+ 1 269.0808 1.05
270.053 C15H10O5+ 1 270.0523 2.61
271.0605 C15H11O5+ 1 271.0601 1.32
283.0603 C16H11O5+ 1 283.0601 0.75
285.0761 C16H13O5+ 1 285.0757 1.2
286.0841 C16H14O5+ 1 286.0836 1.9
298.0477 C16H10O6+ 1 298.0472 1.77
301.1077 C17H17O5+ 1 301.1071 2.11
313.0711 C17H13O6+ 1 313.0707 1.29
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
137.0238 18444.2 6
163.0754 13407.3 4
169.0652 39397.8 13
173.0599 48674.6 16
185.0599 30372.3 10
186.068 26165.2 8
197.0602 115667.1 38
198.0678 32087.9 10
199.0756 28555.6 9
201.0547 58365.9 19
211.0755 11665.4 3
212.0837 14112.7 4
213.0553 99725.8 33
215.0705 96418.4 32
224.0838 25149.8 8
226.0629 99228.4 32
227.0708 137645.4 45
228.0782 25477.8 8
229.0492 15040.6 5
229.0864 64617.9 21
230.0936 16806.6 5
239.0702 18377.2 6
240.0784 530345.8 176
241.05 162621.4 54
241.0862 114789 38
242.0577 331330.5 110
243.0656 976283.8 324
244.0724 6324.1 2
252.0427 33082.1 10
252.0785 12142.6 4
253.0506 20756.8 6
254.0575 19964.9 6
255.0655 137077 45
256.0734 142892.6 47
257.0811 1569283.2 521
258.0888 127087.6 42
268.074 33729.8 11
269.045 192986.3 64
269.0811 198008.2 65
270.053 336713.2 111
271.0605 3004643 999
283.0603 29643.5 9
285.0761 381726.8 126
286.0841 133615.9 44
298.0477 561094.1 186
301.1077 33908.5 11
313.0711 209733.4 69
//
