ACCESSION: MSBNK-HBM4EU-HB003988
RECORD_TITLE: Fusarochromanone; 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 147
CH$NAME: Fusarochromanone
CH$NAME: 5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H20N2O4
CH$EXACT_MASS: 292.1423
CH$SMILES: CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C
CH$IUPAC: InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3
CH$LINK: CAS
104653-89-6
CH$LINK: CHEBI
174090
CH$LINK: PUBCHEM
CID:107777
CH$LINK: INCHIKEY
COSICWYFCAPPJB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
96933
CH$LINK: COMPTOX
DTXSID20909102
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.122 min
AC$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 293.1491
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29005851.85498
MS$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$SPLASH: splash10-0036-0790000000-91384af5d22259fd11fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0442 C2H6NO+ 1 60.0444 -3.41
134.0595 C8H8NO+ 1 134.06 -4.03
136.039 C7H6NO2+ 1 136.0393 -2.27
162.018 C8H4NO3+ 1 162.0186 -3.57
174.0545 C10H8NO2+ 1 174.055 -2.4
178.0494 C9H8NO3+ 1 178.0499 -2.36
192.1014 C11H14NO2+ 1 192.1019 -2.66
196.0611 C9H10NO4+ 1 196.0604 3.24
202.0494 C11H8NO3+ 1 202.0499 -2.36
216.1016 C13H14NO2+ 1 216.1019 -1.56
218.0806 C12H12NO3+ 1 218.0812 -2.78
219.0756 C11H11N2O3+ 1 219.0764 -3.79
220.0599 C11H10NO4+ 1 220.0604 -2.43
230.1171 C14H16NO2+ 1 230.1176 -1.96
234.1118 C13H16NO3+ 1 234.1125 -2.9
258.1117 C15H16NO3+ 1 258.1125 -3
275.1386 C15H19N2O3+ 1 275.139 -1.58
276.1221 C15H18NO4+ 1 276.123 -3.26
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
60.0442 101549.1 44
134.0595 6038.4 2
136.039 185277.1 82
162.018 11297.2 5
174.0545 78958.7 34
178.0494 1448084.8 641
192.1014 2256436 999
196.0611 10869.8 4
202.0494 455640 201
216.1016 117893.2 52
218.0806 259487.7 114
219.0756 14914.4 6
220.0599 240077.6 106
230.1171 148140.7 65
234.1118 2082834.6 922
258.1117 1068607.1 473
275.1386 99045.2 43
276.1221 144661.2 64
//