ACCESSION: MSBNK-HBM4EU-HB003756
RECORD_TITLE: Aspercolorin; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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$SPLASH: splash10-014i-0052900000-7e7421344195474fe468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1386 CH17N2+ 1 57.1386 -0.31
70.0651 C4H8N+ 1 70.0651 0
120.0804 C8H10N+ 1 120.0808 -3.41
124.0755 C7H10NO+ 1 124.0757 -1.14
141.1023 C7H13N2O+ 1 141.1022 0.19
169.0977 C8H13N2O2+ 1 169.0972 3.31
219.1128 C12H15N2O2+ 1 219.1128 0.21
247.1075 C13H15N2O3+ 1 247.1077 -1.08
269.1281 C16H17N2O2+ 1 269.1285 -1.15
301.1169 C16H17N2O4+ 1 301.1183 -4.58
318.1445 C16H20N3O4+ 1 318.1448 -1.17
368.1602 C20H22N3O4+ 2 368.1605 -0.64
396.1547 C21H22N3O5+ 1 396.1554 -1.85
447.2048 C25H27N4O4+ 1 447.2027 4.74
465.2126 C25H29N4O5+ 1 465.2132 -1.3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
57.1386 6564.6 16
70.0651 6066.7 14
120.0804 3163.4 7
124.0755 4757.7 11
141.1023 8680.6 21
169.0977 2804.7 6
219.1128 50102.7 122
247.1075 180312.1 440
269.1281 8596.6 21
301.1169 5871 14
318.1445 52922 129
368.1602 36658 89
396.1547 26310.9 64
447.2048 7577.8 18
465.2126 408494.1 999
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