ACCESSION: MSBNK-HBM4EU-HB003900
RECORD_TITLE: Communesin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 20.195 min
AC$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$SPLASH: splash10-000i-0319000000-365c19d5fc6eee0d5df2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1512 C2H19N+ 1 57.1512 -0.49
130.0654 C9H8N+ 1 130.0651 1.88
144.0807 C10H10N+ 1 144.0808 -0.67
159.0915 C10H11N2+ 1 159.0917 -1.15
168.0806 C12H10N+ 1 168.0808 -0.89
170.0961 C12H12N+ 1 170.0964 -1.68
181.0888 C13H11N+ 1 181.0886 1.1
182.0963 C13H12N+ 1 182.0964 -0.82
183.0915 C12H11N2+ 1 183.0917 -0.86
184.1004 C12H12N2+ 1 184.0995 4.8
185.1072 C12H13N2+ 1 185.1073 -0.65
186.1105 C7H14N4O2+ 1 186.1111 -3.44
196.1113 C14H14N+ 1 196.1121 -4.03
197.1074 C13H13N2+ 1 197.1073 0.13
198.1152 C13H14N2+ 1 198.1151 0.14
199.1229 C13H15N2+ 1 199.123 -0.38
201.1021 C12H13N2O+ 1 201.1022 -0.7
210.1271 C15H16N+ 1 210.1277 -3.14
220.1123 C16H14N+ 1 220.1121 1.08
224.1054 C13H12N4+ 1 224.1056 -1.22
226.1224 C15H16NO+ 1 226.1226 -0.92
237.1385 C16H17N2+ 1 237.1386 -0.69
238.1222 C16H16NO+ 2 238.1226 -1.93
238.1467 C16H18N2+ 1 238.1464 1.25
240.1382 C16H18NO+ 1 240.1383 -0.44
255.149 C16H19N2O+ 1 255.1492 -0.73
257.1654 C16H21N2O+ 1 257.1648 2.32
299.1553 C21H19N2+ 1 299.1543 3.3
309.1388 C22H17N2+ 1 309.1386 0.52
323.154 C23H19N2+ 1 323.1543 -0.73
326.1642 C22H20N3+ 1 326.1652 -3.08
340.1812 C23H22N3+ 2 340.1808 0.97
341.1642 C23H21N2O+ 1 341.1648 -1.82
354.1723 C24H22N2O+ 1 354.1727 -1.02
363.1856 C26H23N2+ 1 363.1856 0.17
368.1772 C26H24O2+ 2 368.1771 0.2
381.1962 C26H25N2O+ 1 381.1961 0.23
382.1914 C25H24N3O+ 2 382.1914 0.04
385.2022 C24H25N4O+ 2 385.2023 -0.13
399.2179 C25H27N4O+ 2 399.2179 -0.18
400.2021 C25H26N3O2+ 1 400.202 0.26
439.2484 C28H31N4O+ 1 439.2492 -1.84
440.2343 C28H30N3O2+ 1 440.2333 2.38
457.2598 C28H33N4O2+ 1 457.2598 0.01
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
57.1512 2415 2
130.0654 4585 4
144.0807 4400.7 4
159.0915 47362.4 47
168.0806 13450.9 13
170.0961 4385.6 4
181.0888 14114.5 14
182.0963 3207.7 3
183.0915 40450.7 40
184.1004 10233.4 10
185.1072 138850.6 140
186.1105 10614.2 10
196.1113 13684.8 13
197.1074 80365 81
198.1152 96949.2 98
199.1229 8449.1 8
201.1021 61272 62
210.1271 14015.1 14
220.1123 3178.5 3
224.1054 2447 2
226.1224 7927 8
237.1385 13272.4 13
238.1222 14775.2 14
238.1467 10111.4 10
240.1382 10999.1 11
255.149 50772.8 51
257.1654 4487.1 4
299.1553 4932 4
309.1388 5154.9 5
323.154 23628.2 23
326.1642 7623.5 7
340.1812 14680.8 14
341.1642 9707.1 9
354.1723 5431.9 5
363.1856 4538.6 4
368.1772 5886.9 5
381.1962 32543.9 32
382.1914 25726.5 26
385.2022 986865.1 999
399.2179 66117.5 66
400.2021 12218.1 12
439.2484 15365.1 15
440.2343 24593.4 24
457.2598 26226.2 26
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