ACCESSION: MSBNK-HBM4EU-HB004022
RECORD_TITLE: Penicillic acid; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 8.509 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: splash10-00b9-0900000000-8bfa5b35ef02a92c70f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.62
67.0539 C5H7+ 1 67.0542 -4.36
69.0695 C5H9+ 1 69.0699 -4.85
79.0539 C6H7+ 1 79.0542 -3.6
82.0412 C5H6O+ 1 82.0413 -0.9
83.0489 C5H7O+ 1 83.0491 -3.29
93.0332 C6H5O+ 1 93.0335 -3
94.041 C6H6O+ 1 94.0413 -2.91
95.0489 C6H7O+ 1 95.0491 -2.65
97.0645 C6H9O+ 1 97.0648 -2.77
110.0362 C6H6O2+ 1 110.0362 -0.68
111.0438 C6H7O2+ 1 111.0441 -1.94
112.0517 C6H8O2+ 1 112.0519 -1.96
121.0283 C7H5O2+ 1 121.0284 -1.22
125.0594 C7H9O2+ 1 125.0597 -2.1
126.0672 C7H10O2+ 1 126.0675 -2.57
127.075 C7H11O2+ 1 127.0754 -2.85
129.0542 C6H9O3+ 1 129.0546 -3.45
139.0387 C7H7O3+ 1 139.039 -1.83
143.0699 C7H11O3+ 1 143.0703 -2.52
153.0543 C8H9O3+ 1 153.0546 -1.89
171.0647 C8H11O4+ 1 171.0652 -2.77
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0385 5338.3 3
67.0539 9603.1 6
69.0695 3099.3 2
79.0539 6452.4 4
82.0412 3780.9 2
83.0489 17455.7 12
93.0332 15746.4 10
94.041 23598.9 16
95.0489 12101.3 8
97.0645 60862.4 42
110.0362 9761.6 6
111.0438 110548 77
112.0517 107616 75
121.0283 26671.4 18
125.0594 1430311.1 999
126.0672 4773.1 3
127.075 46305.1 32
129.0542 14586.9 10
139.0387 28580.8 19
143.0699 6032.8 4
153.0543 183920.8 128
171.0647 998225.1 697
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