ACCESSION: MSBNK-HBM4EU-HB003429
RECORD_TITLE: Ascladiol Z; 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 123

CH$NAME: Ascladiol Z
CH$NAME: 5-(2-hydroxyethylidene)-4-(hydroxymethyl)furan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈O₄
CH$EXACT_MASS: 156.0423
CH$SMILES: C1=C(C(=CCO)OC1=O)CO
CH$IUPAC: InChI=1S/C7H8O4/c8-2-1-6-5(4-9)3-7(10)11-6/h1,3,8-9H,2,4H2
CH$LINK: CAS 32013-85-7
CH$LINK: PUBCHEM CID:160214
CH$LINK: INCHIKEY HLJKDERCZVTVSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62895912

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 2.527 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$FOCUSED_ION: BASE_PEAK 155.0349
MS$FOCUSED_ION: PRECURSOR_M/Z 155.035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 806973.2226563
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$SPLASH: splash10-01q9-6900000000-00d1eebc725195d1d463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0347 C5H5O- 1 81.0346 1.31
  83.0503 C5H7O- 1 83.0502 0.5
  93.0349 C6H5O- 1 93.0346 2.83
  109.0294 C6H5O2- 1 109.0295 -0.72
  111.0453 C6H7O2- 1 111.0452 0.88
  125.0246 C6H5O3- 1 125.0244 1.65
  137.0244 C7H5O3- 1 137.0244 -0.15
  155.0344 C7H7O4- 1 155.035 -4.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0347 10318 431
  83.0503 21191.9 886
  93.0349 5516 230
  109.0294 4529.6 189
  111.0453 23886.9 999
  125.0246 7433.8 310
  137.0244 9915.2 414
  155.0344 3885.7 162
//