ACCESSION: MSBNK-HBM4EU-HB003902
RECORD_TITLE: Communesin A; 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 128
CH$NAME: Communesin A
CH$NAME: 1-Acetyl-17-(3,3-dimethyloxiranyl)-1,2,3,8a,9,14,15,16a-octahydro-9-methyl-13,16-methano-8H,16H-pyrrolo[2`,3`:2,3]pyrido[4,3-o]quinindoline
CH$NAME: 1-[25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]ethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C28H32N4O2
CH$EXACT_MASS: 456.2525
CH$SMILES: CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C
CH$IUPAC: InChI=1S/C28H32N4O2/c1-16(33)31-14-12-27-18-9-5-6-10-19(18)29-24-28(27)13-15-32(25(27)31)22(23-26(2,3)34-23)17-8-7-11-20(21(17)28)30(24)4/h5-11,22-25,29H,12-15H2,1-4H3
CH$LINK: CAS
148439-45-6
CH$LINK: PUBCHEM
CID:76461847
CH$LINK: INCHIKEY
QKUUVGNHUMKUAN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.195 min
AC$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 457.2602
MS$FOCUSED_ION: PRECURSOR_M/Z 457.2598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16426776.13379
MS$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$SPLASH: splash10-052r-0925000000-70d4b7e689c2effdbae5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0652 C9H8N+ 1 130.0651 0.71
144.0808 C10H10N+ 1 144.0808 0.49
156.0803 C11H10N+ 1 156.0808 -2.82
157.0764 C10H9N2+ 1 157.076 2.68
158.0961 C11H12N+ 1 158.0964 -2.06
159.0917 C10H11N2+ 1 159.0917 0.09
168.0809 C12H10N+ 1 168.0808 0.65
169.0757 C11H9N2+ 1 169.076 -2.04
169.089 C12H11N+ 1 169.0886 2.28
170.0964 C12H12N+ 1 170.0964 0.03
171.0921 C11H11N2+ 1 171.0917 2.54
181.0887 C13H11N+ 1 181.0886 0.51
182.0964 C13H12N+ 1 182.0964 0.02
183.0917 C12H11N2+ 1 183.0917 0.05
184.0996 C12H12N2+ 1 184.0995 0.57
185.1074 C12H13N2+ 1 185.1073 0.18
186.1107 C7H14N4O2+ 1 186.1111 -2.54
194.0964 C14H12N+ 1 194.0964 -0.1
196.1113 C14H14N+ 1 196.1121 -4.03
197.1076 C13H13N2+ 1 197.1073 1.22
198.1155 C13H14N2+ 1 198.1151 1.53
201.1017 C12H13N2O+ 1 201.1022 -2.9
210.1272 C15H16N+ 1 210.1277 -2.63
220.1124 C16H14N+ 1 220.1121 1.35
224.1067 C13H12N4+ 2 224.1056 4.64
226.1229 C15H16NO+ 1 226.1226 0.97
237.1394 C16H17N2+ 1 237.1386 3.17
238.1232 C16H16NO+ 1 238.1226 2.36
255.1494 C16H19N2O+ 1 255.1492 0.64
283.1239 C20H15N2+ 1 283.123 3.2
294.1149 C21H14N2+ 1 294.1151 -0.79
295.1231 C21H15N2+ 1 295.123 0.51
296.1322 C21H16N2+ 1 296.1308 4.59
297.1391 C21H17N2+ 1 297.1386 1.76
299.1547 C21H19N2+ 1 299.1543 1.26
307.1228 C22H15N2+ 1 307.123 -0.68
308.1312 C22H16N2+ 1 308.1308 1.36
309.1389 C22H17N2+ 1 309.1386 1.02
314.1667 C21H20N3+ 2 314.1652 4.79
323.1543 C23H19N2+ 1 323.1543 -0.07
325.1444 C21H17N4+ 1 325.1448 -1.25
326.1648 C22H20N3+ 1 326.1652 -1.21
341.1639 C23H21N2O+ 1 341.1648 -2.9
343.1936 C24H25NO+ 1 343.1931 1.48
354.1742 C24H22N2O+ 1 354.1727 4.32
368.1777 C26H24O2+ 1 368.1771 1.77
381.1956 C26H25N2O+ 1 381.1961 -1.29
385.2027 C24H25N4O+ 2 385.2023 0.98
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
130.0652 23832.1 82
144.0808 24856.3 86
156.0803 12580.2 43
157.0764 10013.5 34
158.0961 13627.4 47
159.0917 131520 457
168.0809 79673.4 277
169.0757 15975.6 55
169.089 12869.4 44
170.0964 17980.9 62
171.0921 11122.8 38
181.0887 33671.4 117
182.0964 20834.9 72
183.0917 104650.5 364
184.0996 76226.3 265
185.1074 92249.4 321
186.1107 11114.1 38
194.0964 9268.6 32
196.1113 26122.5 90
197.1076 84464.2 294
198.1155 84316.5 293
201.1017 8810.8 30
210.1272 21958.9 76
220.1124 3527.6 12
224.1067 7501 26
226.1229 9072.9 31
237.1394 7885 27
238.1232 6402 22
255.1494 22285.5 77
283.1239 23031.8 80
294.1149 12135.9 42
295.1231 48812.3 169
296.1322 23555.6 82
297.1391 49726.4 173
299.1547 19315.2 67
307.1228 13930.8 48
308.1312 21848.9 76
309.1389 77229.1 268
314.1667 4198.2 14
323.1543 48337.3 168
325.1444 5254.8 18
326.1648 91231.2 317
341.1639 6210 21
343.1936 4166.7 14
354.1742 3603.1 12
368.1777 12214.2 42
381.1956 13753.5 47
385.2027 286921.2 999
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