ACCESSION: MSBNK-HBM4EU-HB003267
RECORD_TITLE: Aspercolorin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-03di-0001900000-13353995011ded888fbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0248 C2H3N2O- 1 71.0251 -3.51
  138.0554 C7H8NO2- 1 138.0561 -4.48
  146.0608 C9H8NO- 1 146.0611 -2.48
  163.0873 C9H11N2O- 1 163.0877 -2.43
  165.0661 C8H9N2O2- 1 165.067 -4.97
  166.0501 C6H6N4O2- 2 166.0496 3.11
  167.082 C8H11N2O2- 1 167.0826 -3.6
  189.067 C10H9N2O2- 1 189.067 0.16
  203.0494 C13H5N3- 2 203.0489 2.45
  244.1085 C13H14N3O2- 1 244.1092 -2.84
  262.1191 C13H16N3O3- 1 262.1197 -2.28
  278.1021 C14H16NO5- 2 278.1034 -4.83
  279.1119 C14H17NO5- 1 279.1112 2.36
  294.1242 C17H16N3O2- 1 294.1248 -2.11
  295.1075 C17H15N2O3- 1 295.1088 -4.62
  316.1289 C16H18N3O4- 1 316.1303 -4.31
  354.1317 C18H18N4O4- 1 354.1334 -4.73
  372.1429 C18H20N4O5- 1 372.1439 -2.83
  445.1863 C25H25N4O4- 1 445.1881 -4.08
  448.1753 C24H24N4O5- 1 448.1752 0.24
  463.1969 C25H27N4O5- 1 463.1987 -3.93
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  71.0248 15300.7 19
  138.0554 6174.7 7
  146.0608 12679.1 15
  163.0873 24570.7 30
  165.0661 7909.1 9
  166.0501 9698.7 12
  167.082 33880.3 42
  189.067 6439 8
  203.0494 3442.2 4
  244.1085 4035.8 5
  262.1191 10639.6 13
  278.1021 4921.8 6
  279.1119 2325.4 2
  294.1242 4704.8 5
  295.1075 36354.9 45
  316.1289 93841.5 117
  354.1317 22752.4 28
  372.1429 15020.2 18
  445.1863 109244.5 137
  448.1753 10380.6 13
  463.1969 796584 999
//