ACCESSION: MSBNK-HBM4EU-HB003897
RECORD_TITLE: Communesin A; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$FOCUSED_ION: PRECURSOR_INTENSITY 16459757.2627
MS$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$SPLASH: splash10-0a4i-0000900000-151ea94fbac7c35edba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1513 C2H19N+ 1 57.1512 1.25
185.1076 C12H13N2+ 1 185.1073 1.58
186.1109 C7H14N4O2+ 1 186.1111 -1.39
385.2011 C24H25N4O+ 1 385.2023 -2.98
457.2597 C28H33N4O2+ 1 457.2598 -0.32
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
57.1513 3790.2 3
185.1076 9779.2 8
186.1109 3753.7 3
385.2011 28264.1 25
457.2597 1127444.8 999
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