ACCESSION: MSBNK-HBM4EU-HB003266
RECORD_TITLE: Aspercolorin; 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 86

CH$NAME: Aspercolorin
CH$NAME: 14-benzyl-19-methoxy-2,8,12,15-tetrazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-triene-3,9,13,16-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₅H₂₈N₄O₅
CH$EXACT_MASS: 464.20597
CH$SMILES: COC1=CC2=C(C=C1)NC(=O)C3CCCN3C(=O)CCNC(=O)C(NC2=O)CC4=CC=CC=C4
CH$IUPAC: InChI=1S/C25H28N4O5/c1-34-17-9-10-19-18(15-17)23(31)28-20(14-16-6-3-2-4-7-16)24(32)26-12-11-22(30)29-13-5-8-21(29)25(33)27-19/h2-4,6-7,9-10,15,20-21H,5,8,11-14H2,1H3,(H,26,32)(H,27,33)(H,28,31)
CH$LINK: CAS 29123-52-2
CH$LINK: PUBCHEM CID:101982325
CH$LINK: INCHIKEY KABHYYPZHZXPIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 32820044

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 19.779 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$FOCUSED_ION: BASE_PEAK 463.1976
MS$FOCUSED_ION: PRECURSOR_M/Z 463.1987
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19163363.63037
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$SPLASH: splash10-03di-0000900000-88c4b0089f120bbe9472
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.0555 C7H8NO2- 1 138.0561 -4.04
  163.0875 C9H11N2O- 1 163.0877 -1.03
  166.0497 C6H6N4O2- 1 166.0496 0.35
  167.0822 C8H11N2O2- 1 167.0826 -2.41
  295.1074 C17H15N2O3- 1 295.1088 -4.72
  312.1344 C17H18N3O3- 1 312.1354 -3.25
  316.1291 C16H18N3O4- 1 316.1303 -3.73
  463.1969 C25H27N4O5- 1 463.1987 -3.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  138.0555 2218.4 1
  163.0875 6060.3 5
  166.0497 5355.4 4
  167.0822 9467.9 8
  295.1074 17483 15
  312.1344 4328.3 3
  316.1291 12232.4 10
  463.1969 1153162.6 999
//