ACCESSION: MSBNK-HBM4EU-HB003759
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$EXACT_MASS: 464.2060
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 19.757 min
AC$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$SPLASH: splash10-00di-1920000000-0bac2d0a711cf8cb957a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1273 C2H17O+ 1 57.1274 -1.86
70.065 C4H8N+ 1 70.0651 -2.39
120.0806 C8H10N+ 1 120.0808 -1.44
124.0755 C7H10NO+ 1 124.0757 -1.75
130.0651 C9H8N+ 1 130.0651 -0.46
132.0807 C9H10N+ 1 132.0808 -0.74
141.1022 C7H13N2O+ 1 141.1022 -0.46
150.0548 C8H8NO2+ 1 150.055 -0.8
174.0911 C11H12NO+ 1 174.0913 -1.13
177.1022 C10H13N2O+ 1 177.1022 -0.22
178.0497 C9H8NO3+ 1 178.0499 -0.82
191.1177 C11H15N2O+ 1 191.1179 -0.96
192.065 C10H10NO3+ 2 192.0655 -2.46
219.1126 C12H15N2O2+ 1 219.1128 -0.84
221.092 C11H13N2O3+ 1 221.0921 -0.17
247.1072 C13H15N2O3+ 1 247.1077 -2.01
269.1276 C16H17N2O2+ 1 269.1285 -3.08
279.1125 C17H15N2O2+ 1 279.1128 -1.22
289.1197 C15H17N2O4+ 2 289.1183 4.92
301.1195 C16H17N2O4+ 2 301.1183 4.03
318.1453 C16H20N3O4+ 2 318.1448 1.42
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.1273 5314.9 26
70.065 53288.9 262
120.0806 202993.8 999
124.0755 22730.9 111
130.0651 7093.4 34
132.0807 10747.7 52
141.1022 30015.2 147
150.0548 42651.5 209
174.0911 34008.4 167
177.1022 14920.4 73
178.0497 35318.8 173
191.1177 15090.6 74
192.065 6575.3 32
219.1126 82635.3 406
221.092 13911.1 68
247.1072 18201 89
269.1276 2508.5 12
279.1125 8338.1 41
289.1197 3896.4 19
301.1195 8033.6 39
318.1453 6966.4 34
//
