ACCESSION: MSBNK-HBM4EU-HB003901
RECORD_TITLE: Communesin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 20.195 min
AC$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$SPLASH: splash10-000i-0619000000-1e2a4b4d6cf04d1c35e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0648 C9H8N+ 1 130.0651 -2.46
144.0807 C10H10N+ 1 144.0808 -0.57
156.0803 C11H10N+ 1 156.0808 -2.82
157.0766 C10H9N2+ 1 157.076 3.55
158.0961 C11H12N+ 1 158.0964 -2.35
159.0916 C10H11N2+ 1 159.0917 -0.48
168.0807 C12H10N+ 1 168.0808 -0.26
169.0757 C11H9N2+ 1 169.076 -1.68
169.0894 C12H11N+ 1 169.0886 4.62
170.0962 C12H12N+ 1 170.0964 -1.5
171.0916 C11H11N2+ 1 171.0917 -0.49
181.0885 C13H11N+ 1 181.0886 -0.5
182.0964 C13H12N+ 1 182.0964 0.02
183.0915 C12H11N2+ 1 183.0917 -0.7
184.0994 C12H12N2+ 1 184.0995 -0.42
185.1072 C12H13N2+ 1 185.1073 -0.65
186.1107 C7H14N4O2+ 1 186.1111 -2.05
194.0963 C14H12N+ 1 194.0964 -0.57
197.1075 C13H13N2+ 1 197.1073 0.75
198.1153 C13H14N2+ 1 198.1151 0.6
199.1229 C13H15N2+ 1 199.123 -0.31
201.1019 C12H13N2O+ 1 201.1022 -1.54
210.1267 C15H16N+ 1 210.1277 -4.88
220.1118 C16H14N+ 1 220.1121 -1.42
226.1229 C15H16NO+ 1 226.1226 0.97
237.139 C16H17N2+ 1 237.1386 1.44
238.1224 C16H16NO+ 2 238.1226 -1.1
238.1472 C16H18N2+ 1 238.1464 3.23
240.1389 C16H18NO+ 1 240.1383 2.67
255.1491 C16H19N2O+ 1 255.1492 -0.31
283.1243 C20H15N2+ 1 283.123 4.6
294.1164 C21H14N2+ 1 294.1151 4.39
295.1219 C21H15N2+ 1 295.123 -3.73
296.132 C21H16N2+ 1 296.1308 4.18
297.1384 C21H17N2+ 1 297.1386 -0.6
307.1243 C22H15N2+ 1 307.123 4.28
308.1302 C22H16N2+ 1 308.1308 -1.91
309.1388 C22H17N2+ 1 309.1386 0.43
314.1638 C21H20N3+ 1 314.1652 -4.44
323.1543 C23H19N2+ 1 323.1543 0.22
325.1459 C21H17N4+ 2 325.1448 3.44
326.1647 C22H20N3+ 1 326.1652 -1.39
340.1807 C23H22N3+ 2 340.1808 -0.28
341.1642 C23H21N2O+ 1 341.1648 -1.74
343.193 C24H25NO+ 2 343.1931 -0.21
354.1721 C24H22N2O+ 1 354.1727 -1.63
363.1867 C26H23N2+ 1 363.1856 3.2
368.1755 C26H24O2+ 2 368.1771 -4.2
381.197 C26H25N2O+ 1 381.1961 2.23
382.1896 C25H24N3O+ 1 382.1914 -4.59
385.2025 C24H25N4O+ 2 385.2023 0.59
399.2167 C25H27N4O+ 1 399.2179 -3.17
400.2018 C25H26N3O2+ 1 400.202 -0.43
440.2331 C28H30N3O2+ 1 440.2333 -0.46
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
130.0648 11339.7 16
144.0807 8738.6 12
156.0803 5292.8 7
157.0766 3967.1 5
158.0961 7204.7 10
159.0916 99525.5 143
168.0807 36214.5 52
169.0757 4280.6 6
169.0894 5193.5 7
170.0962 9473 13
171.0916 5245.1 7
181.0885 25150 36
182.0964 10401.2 14
183.0915 67171.4 96
184.0994 37803.2 54
185.1072 109833.1 158
186.1107 8572.6 12
194.0963 3437.4 4
197.1075 80850.2 116
198.1153 107584.1 154
199.1229 7646.1 10
201.1019 26161.4 37
210.1267 12585.4 18
220.1118 3726.7 5
226.1229 12691.5 18
237.139 16161.2 23
238.1224 11524.7 16
238.1472 9034.8 12
240.1389 5738.8 8
255.1491 42316.8 60
283.1243 7444.9 10
294.1164 4238.3 6
295.1219 13158.7 18
296.132 14163.7 20
297.1384 18114 26
307.1243 6272.3 9
308.1302 7714.8 11
309.1388 43811.2 63
314.1638 3865.6 5
323.1543 50058.9 72
325.1459 3214.5 4
326.1647 59380.4 85
340.1807 14808.4 21
341.1642 11772.8 16
343.193 4668.9 6
354.1721 6151.6 8
363.1867 3966.8 5
368.1755 16329.8 23
381.197 26029.2 37
382.1896 16864.6 24
385.2025 694425.9 999
399.2167 12878.6 18
400.2018 2676.5 3
440.2331 4620.8 6
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