MassBank MassBank Search Contents Download

MassBank Record: MSBNK-HBM4EU-HB003760

Aspercolorin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB003760
RECORD_TITLE: Aspercolorin; LC-ESI-ITFT; MS2; CE: 60%; 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$EXACT_MASS: 464.2060
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 19.757 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$FOCUSED_ION: BASE_PEAK 465.2133
MS$FOCUSED_ION: PRECURSOR_M/Z 465.2132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7982286.074951
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$SPLASH: splash10-00di-1900000000-0fe10f05028892bc55a0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.3
  120.0807 C8H10N+ 1 120.0808 -0.86
  124.0755 C7H10NO+ 1 124.0757 -1.32
  130.0648 C9H8N+ 1 130.0651 -2.57
  132.081 C9H10N+ 1 132.0808 1.8
  141.1023 C7H13N2O+ 1 141.1022 0.73
  150.0548 C8H8NO2+ 1 150.055 -0.7
  172.203 C8H28O3+ 1 172.2033 -1.67
  174.0912 C11H12NO+ 1 174.0913 -0.61
  177.1023 C10H13N2O+ 1 177.1022 0.47
  178.0499 C9H8NO3+ 1 178.0499 0.29
  191.1174 C11H15N2O+ 1 191.1179 -2.72
  192.0654 C10H10NO3+ 1 192.0655 -0.39
  219.1125 C12H15N2O2+ 1 219.1128 -1.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.065 44086.9 197
  120.0807 223446.2 999
  124.0755 11371.3 50
  130.0648 5603.8 25
  132.081 11163.8 49
  141.1023 10683.7 47
  150.0548 39486.5 176
  172.203 2116.7 9
  174.0912 23120.3 103
  177.1023 8885.9 39
  178.0499 31250.3 139
  191.1174 3385.4 15
  192.0654 7720.9 34
  219.1125 12947.4 57
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo