ACCESSION: MSBNK-HBM4EU-HB003899
RECORD_TITLE: Communesin A; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-000i-0219300000-9be6ae0d52582f3b69aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
159.0916 C10H11N2+ 1 159.0917 -0.29
168.0804 C12H10N+ 1 168.0808 -1.98
183.0917 C12H11N2+ 1 183.0917 0.22
185.1073 C12H13N2+ 1 185.1073 0.09
186.1108 C7H14N4O2+ 1 186.1111 -1.8
197.1074 C13H13N2+ 1 197.1073 0.37
198.1152 C13H14N2+ 1 198.1151 0.14
199.123 C13H15N2+ 1 199.123 0.23
201.1023 C12H13N2O+ 1 201.1022 0.51
210.1273 C15H16N+ 1 210.1277 -2.19
237.1379 C16H17N2+ 1 237.1386 -3
238.1228 C16H16NO+ 1 238.1226 0.57
240.1391 C16H18NO+ 1 240.1383 3.56
255.1494 C16H19N2O+ 1 255.1492 0.76
257.165 C16H21N2O+ 1 257.1648 0.54
323.1532 C23H19N2+ 1 323.1543 -3.18
340.1795 C23H22N3+ 1 340.1808 -3.87
381.1948 C26H25N2O+ 1 381.1961 -3.53
382.1916 C25H24N3O+ 2 382.1914 0.68
385.2026 C24H25N4O+ 2 385.2023 0.9
399.2179 C25H27N4O+ 2 399.2179 -0.11
400.2016 C25H26N3O2+ 1 400.202 -0.96
439.2499 C28H31N4O+ 1 439.2492 1.5
440.234 C28H30N3O2+ 1 440.2333 1.62
457.26 C28H33N4O2+ 1 457.2598 0.35
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
159.0916 11513.4 12
168.0804 2647.8 2
183.0917 17948.4 18
185.1073 201111.6 210
186.1108 13209.9 13
197.1074 39626 41
198.1152 36034.7 37
199.123 9516.1 9
201.1023 58594.1 61
210.1273 4196.6 4
237.1379 6781.6 7
238.1228 3325.4 3
240.1391 5477.1 5
255.1494 32148.6 33
257.165 12521.4 13
323.1532 3515.9 3
340.1795 2943.4 3
381.1948 10554.6 11
382.1916 10341.5 10
385.2026 953474.1 999
399.2179 115770.1 121
400.2016 10712.3 11
439.2499 20904.2 21
440.234 31187.6 32
457.26 372665.8 390
//
