ACCESSION: MSBNK-HBM4EU-HB003758
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$EXACT_MASS: 464.2060
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 19.757 min
AC$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$SPLASH: splash10-01b9-1791000000-278b6ea2a56d33afc320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.1385 CH17N2+ 1 57.1386 -1.57
70.065 C4H8N+ 1 70.0651 -2.17
120.0806 C8H10N+ 1 120.0808 -1.18
124.0755 C7H10NO+ 1 124.0757 -1.26
130.0657 C9H8N+ 1 130.0651 4.11
132.0808 C9H10N+ 1 132.0808 0.41
141.1022 C7H13N2O+ 1 141.1022 -0.46
150.0549 C8H8NO2+ 1 150.055 -0.6
152.0704 C8H10NO2+ 1 152.0706 -1.65
165.1018 C9H13N2O+ 1 165.1022 -2.53
172.2037 C8H28O3+ 1 172.2033 2.5
174.0913 C11H12NO+ 1 174.0913 -0.43
177.1021 C10H13N2O+ 1 177.1022 -0.99
178.0497 C9H8NO3+ 1 178.0499 -0.91
191.1178 C11H15N2O+ 1 191.1179 -0.24
192.0656 C10H10NO3+ 1 192.0655 0.17
219.1127 C12H15N2O2+ 1 219.1128 -0.35
221.0918 C11H13N2O3+ 1 221.0921 -1.27
247.1074 C13H15N2O3+ 1 247.1077 -1.39
269.1282 C16H17N2O2+ 1 269.1285 -1.04
279.1128 C17H15N2O2+ 1 279.1128 -0.02
289.1181 C15H17N2O4+ 1 289.1183 -0.47
300.1346 C16H18N3O3+ 2 300.1343 1.01
301.1179 C16H17N2O4+ 1 301.1183 -1.14
318.1442 C16H20N3O4+ 1 318.1448 -2.13
328.1285 C17H18N3O4+ 1 328.1292 -2.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.1385 5078.9 22
70.065 42115.2 183
120.0806 117881.8 512
124.0755 26282.1 114
130.0657 3723.3 16
132.0808 6368.3 27
141.1022 38290 166
150.0549 32968.4 143
152.0704 5588.8 24
165.1018 6701.1 29
172.2037 1936.3 8
174.0913 24596.1 106
177.1021 15343.2 66
178.0497 22942.9 99
191.1178 27226.3 118
192.0656 4696.6 20
219.1127 229838.9 999
221.0918 37601.1 163
247.1074 99202.8 431
269.1282 20767 90
279.1128 6490.7 28
289.1181 14594.5 63
300.1346 3252.3 14
301.1179 19271.7 83
318.1442 62686.6 272
328.1285 2606.1 11
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