ACCESSION: MSBNK-HBM4EU-HB004021
RECORD_TITLE: Penicillic acid; LC-ESI-ITFT; MS2; CE: 40%; 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 1110

CH$NAME: Penicillic acid
CH$NAME: 3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀O₄
CH$EXACT_MASS: 170.0579
CH$SMILES: CC(=C)C(=O)C(=CC(=O)O)OC
CH$IUPAC: InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)
CH$LINK: CAS 90-65-3
CH$LINK: PUBCHEM CID:7025
CH$LINK: INCHIKEY VOUGEZYPVGAPBB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6758
CH$LINK: COMPTOX DTXSID1074830

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 8.509 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$FOCUSED_ION: BASE_PEAK 171.065
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9314653.657715
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$SPLASH: splash10-00di-0900000000-7a678121ed5529f76492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.049 C5H7O+ 1 83.0491 -2.09
  94.0416 C6H6O+ 1 94.0413 3.25
  97.0646 C6H9O+ 1 97.0648 -1.98
  111.0438 C6H7O2+ 1 111.0441 -2.29
  112.0518 C6H8O2+ 1 112.0519 -1.15
  121.0286 C7H5O2+ 1 121.0284 1.55
  125.0595 C7H9O2+ 1 125.0597 -1.79
  127.075 C7H11O2+ 1 127.0754 -2.73
  129.0543 C6H9O3+ 1 129.0546 -2.86
  139.0387 C7H7O3+ 1 139.039 -1.72
  153.0544 C8H9O3+ 1 153.0546 -1.69
  171.0647 C8H11O4+ 1 171.0652 -2.86
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  83.049 4239.5 1
  94.0416 4346.6 1
  97.0646 9898.6 3
  111.0438 27762.3 8
  112.0518 20490.3 6
  121.0286 3606.2 1
  125.0595 521783.6 161
  127.075 30672 9
  129.0543 5092.7 1
  139.0387 14569.5 4
  153.0544 249265.8 76
  171.0647 3237026.2 999
//