ACCESSION: MSBNK-HBM4EU-HB003989
RECORD_TITLE: Fusarochromanone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-004l-0940000000-bdefd72794a061157b56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0442 C2H6NO+ 1 60.0444 -2.97
  134.0597 C8H8NO+ 1 134.06 -2.2
  136.0391 C7H6NO2+ 1 136.0393 -1.82
  162.0183 C8H4NO3+ 1 162.0186 -1.5
  174.0545 C10H8NO2+ 1 174.055 -2.75
  178.0495 C9H8NO3+ 1 178.0499 -2.11
  192.1014 C11H14NO2+ 1 192.1019 -2.42
  196.0598 C9H10NO4+ 1 196.0604 -3.3
  202.0496 C11H8NO3+ 1 202.0499 -1.46
  216.1016 C13H14NO2+ 1 216.1019 -1.49
  218.0807 C12H12NO3+ 1 218.0812 -2.15
  219.0754 C11H11N2O3+ 1 219.0764 -4.56
  220.06 C11H10NO4+ 1 220.0604 -2.09
  230.1171 C14H16NO2+ 1 230.1176 -2.16
  234.1119 C13H16NO3+ 1 234.1125 -2.37
  258.1117 C15H16NO3+ 1 258.1125 -3.12
  276.1222 C15H18NO4+ 1 276.123 -3.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  60.0442 98982.6 48
  134.0597 7250.9 3
  136.0391 454306.5 223
  162.0183 66765.5 32
  174.0545 179532.5 88
  178.0495 2026410.1 999
  192.1014 1350104.5 665
  196.0598 23039.4 11
  202.0496 598248.6 294
  216.1016 112681.2 55
  218.0807 184937.2 91
  219.0754 10657 5
  220.06 253355 124
  230.1171 72513.1 35
  234.1119 632426 311
  258.1117 323969 159
  276.1222 19755.7 9
//