ACCESSION: MSBNK-HBM4EU-HB003982
RECORD_TITLE: Pyranonigrin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-00b9-2960000000-90a3463b021525011a0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0332 C4H5O+ 1 69.0335 -3.72
  98.0234 C4H4NO2+ 1 98.0237 -2.28
  109.028 C6H5O2+ 1 109.0284 -3.52
  123.0441 C7H7O2+ 1 123.0441 0.05
  126.0181 C5H4NO3+ 1 126.0186 -3.58
  168.065 C8H10NO3+ 1 168.0655 -2.91
  169.0488 C8H9O4+ 1 169.0495 -4.29
  178.0493 C9H8NO3+ 1 178.0499 -3.13
  179.0336 C9H7O4+ 1 179.0339 -1.54
  196.0604 C9H10NO4+ 1 196.0604 -0.26
  207.0279 C10H7O5+ 1 207.0288 -4.19
  224.0547 C10H10NO5+ 1 224.0553 -2.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0332 14991.2 374
  98.0234 3819.8 95
  109.028 3503.7 87
  123.0441 6787.8 169
  126.0181 22450.3 560
  168.065 4882.2 121
  169.0488 3159.7 78
  178.0493 5877.9 146
  179.0336 19425.5 484
  196.0604 6908.4 172
  207.0279 12723.7 317
  224.0547 40029.9 999
//