ACCESSION: MSBNK-HBM4EU-HB004023
RECORD_TITLE: Penicillic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.509 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$SPLASH: splash10-004i-0900000000-ae113ed8ff84d0ca60a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.97
  67.0539 C5H7+ 1 67.0542 -4.82
  69.0696 C5H9+ 1 69.0699 -3.96
  79.054 C6H7+ 1 79.0542 -2.73
  82.0413 C5H6O+ 1 82.0413 0.4
  83.0489 C5H7O+ 1 83.0491 -2.73
  93.0333 C6H5O+ 1 93.0335 -1.61
  94.0411 C6H6O+ 1 94.0413 -1.86
  95.049 C6H7O+ 1 95.0491 -1.85
  97.0646 C6H9O+ 1 97.0648 -1.75
  110.0361 C6H6O2+ 1 110.0362 -0.96
  111.0438 C6H7O2+ 1 111.0441 -1.88
  112.0517 C6H8O2+ 1 112.0519 -1.55
  121.0282 C7H5O2+ 1 121.0284 -1.53
  125.0595 C7H9O2+ 1 125.0597 -1.73
  126.0672 C7H10O2+ 1 126.0675 -2.51
  127.075 C7H11O2+ 1 127.0754 -3.03
  129.0543 C6H9O3+ 1 129.0546 -2.86
  139.0389 C7H7O3+ 1 139.039 -0.62
  143.0698 C7H11O3+ 1 143.0703 -3.16
  153.0544 C8H9O3+ 1 153.0546 -1.49
  157.0497 C7H9O4+ 1 157.0495 1.01
  171.0648 C8H11O4+ 1 171.0652 -2.32
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0383 11374.3 8
  67.0539 15102.9 10
  69.0696 6969.3 4
  79.054 7629.2 5
  82.0413 8651.7 6
  83.0489 21499.6 15
  93.0333 23358.1 16
  94.0411 37928.1 26
  95.049 14341 10
  97.0646 98388.6 69
  110.0361 20258.1 14
  111.0438 104650.1 74
  112.0517 129884.2 92
  121.0282 44430.7 31
  125.0595 1405001.5 999
  126.0672 12789.1 9
  127.075 28870.6 20
  129.0543 11371.3 8
  139.0389 16648.9 11
  143.0698 3342.3 2
  153.0544 110414.4 78
  157.0497 3930.6 2
  171.0648 361362.8 256
//