ACCESSION: MSBNK-HBM4EU-HB003986
RECORD_TITLE: Fusarochromanone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-003u-0290000000-d25320da735017b8d040
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0443 C2H6NO+ 1 60.0444 -2.08
  136.0393 C7H6NO2+ 1 136.0393 -0.37
  178.0498 C9H8NO3+ 1 178.0499 -0.48
  192.1017 C11H14NO2+ 1 192.1019 -1.23
  216.1017 C13H14NO2+ 1 216.1019 -1
  218.081 C12H12NO3+ 1 218.0812 -0.75
  220.0594 C11H10NO4+ 1 220.0604 -4.86
  230.1172 C14H16NO2+ 1 230.1176 -1.37
  234.1121 C13H16NO3+ 1 234.1125 -1.53
  258.112 C15H16NO3+ 1 258.1125 -1.7
  275.1387 C15H19N2O3+ 1 275.139 -1.03
  276.1225 C15H18NO4+ 1 276.123 -1.82
  293.1493 C15H21N2O4+ 1 293.1496 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  60.0443 21265.9 8
  136.0393 3787.8 1
  178.0498 38681 14
  192.1017 1771326 678
  216.1017 3806.2 1
  218.081 46472.5 17
  220.0594 8839.3 3
  230.1172 13844.4 5
  234.1121 2609740.8 999
  258.112 854039.1 326
  275.1387 1833605.8 701
  276.1225 567292.6 217
  293.1493 748462.8 286
//