ACCESSION: MSBNK-HBM4EU-HB003983
RECORD_TITLE: Pyranonigrin A; 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 146

CH$NAME: Pyranonigrin A
CH$NAME: CID 73323900
CH$NAME: 3,7-dihydroxy-2-prop-1-enyl-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₉NO₅
CH$EXACT_MASS: 223.0481
CH$SMILES: CC=CC1=C(C(=O)C2=C(O1)C(NC2=O)O)O
CH$IUPAC: InChI=1S/C10H9NO5/c1-2-3-4-6(12)7(13)5-8(16-4)10(15)11-9(5)14/h2-3,10,12,15H,1H3,(H,11,14)
CH$LINK: CAS 773855-65-5
CH$LINK: PUBCHEM CID:73323900
CH$LINK: INCHIKEY OALBJWDVDNROSF-UHFFFAOYSA-N

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 8.475 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$FOCUSED_ION: BASE_PEAK 224.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1826258.873047
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$SPLASH: splash10-00or-4920000000-d29265a3dee30e7862b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0333 C4H5O+ 1 69.0335 -3.28
  98.0235 C4H4NO2+ 1 98.0237 -2.05
  109.028 C6H5O2+ 1 109.0284 -3.87
  123.0439 C7H7O2+ 1 123.0441 -1.63
  126.0183 C5H4NO3+ 1 126.0186 -1.89
  168.0649 C8H10NO3+ 1 168.0655 -3.91
  169.0499 C8H9O4+ 1 169.0495 2.21
  179.0341 C9H7O4+ 1 179.0339 1.02
  207.0293 C10H7O5+ 1 207.0288 2.59
  224.0563 C10H10NO5+ 1 224.0553 4.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0333 15373.2 938
  98.0235 2283.8 139
  109.028 3159.3 192
  123.0439 5819.8 355
  126.0183 16357.3 999
  168.0649 2552.6 155
  169.0499 3012.1 183
  179.0341 6522.4 398
  207.0293 3660.2 223
  224.0563 5042.9 307
//