ACCESSION: MSBNK-LCSB-LU044855
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 448
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5641
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5637
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Gemfibrozil
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1569
CH$SMILES: CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
CH$IUPAC: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
CH$LINK: CAS 25812-30-0
CH$LINK: CHEBI 5296
CH$LINK: KEGG C07020
CH$LINK: PUBCHEM CID:3463
CH$LINK: INCHIKEY HEMJJKBWTPKOJG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3345

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.739 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 249.1496
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83405587.04297
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 2.99.2

PK$SPLASH: splash10-052g-9400000000-2f9ef0a4db2c6ea7ac0a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0033 C3HO- 1 53.0033 0.09
  65.0033 C4HO- 1 65.0033 -0.1
  65.0397 C5H5- 1 65.0397 0.7
  66.0113 C4H2O- 1 66.0111 2.67
  67.019 C4H3O- 1 67.0189 0.45
  68.9982 C3HO2- 1 68.9982 0.18
  69.0346 C4H5O- 1 69.0346 0.38
  70.006 C3H2O2- 1 70.006 0.25
  71.0139 C3H3O2- 1 71.0139 0.63
  72.9932 C2HO3- 1 72.9931 0.85
  78.0111 C5H2O- 1 78.0111 -0.17
  79.019 C5H3O- 1 79.0189 0.28
  79.9904 C4O2- 1 79.9904 0.18
  80.9982 C4HO2- 1 80.9982 0.07
  82.006 C4H2O2- 1 82.006 0.05
  83.0503 C5H7O- 1 83.0502 0.49
  86.0009 C3H2O3- 1 86.0009 0.06
  91.019 C6H3O- 1 91.0189 0.19
  92.0268 C6H4O- 1 92.0268 0.34
  93.0346 C6H5O- 1 93.0346 0.12
  95.0139 C5H3O2- 1 95.0139 0.07
  97.0295 C5H5O2- 1 97.0295 0.1
  98.001 C4H2O3- 1 98.0009 0.72
  106.006 C6H2O2- 1 106.006 -0.17
  107.0138 C6H3O2- 1 107.0139 -0.65
  108.0217 C6H4O2- 1 108.0217 0.09
  109.0291 C6H5O2- 1 109.0295 -3.37
  111.0813 C7H11O- 1 111.0815 -2.28
  119.0139 C7H3O2- 1 119.0139 0.14
  120.0214 C7H4O2- 1 120.0217 -1.93
  121.0295 C7H5O2- 1 121.0295 0.2
  123.0088 C6H3O3- 1 123.0088 0.21
  125.0972 C8H13O- 1 125.0972 0.07
  127.1128 C8H15O- 1 127.1128 -0.05
  136.0166 C7H4O3- 1 136.0166 -0.11
  137.0245 C7H5O3- 1 137.0244 0.25
  149.0243 C8H5O3- 1 149.0244 -0.67
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0033 18795.3 4
  65.0033 27433.8 6
  65.0397 41316.2 9
  66.0113 9327.7 2
  67.019 36977.9 8
  68.9982 129825.5 29
  69.0346 100563.9 22
  70.006 46483.5 10
  71.0139 73532.9 16
  72.9932 45252.6 10
  78.0111 10568.1 2
  79.019 72118.4 16
  79.9904 31045.1 6
  80.9982 34905.9 7
  82.006 282610.1 63
  83.0503 16553.7 3
  86.0009 17922 4
  91.019 932818.8 208
  92.0268 1321681.5 296
  93.0346 4459329.5 999
  95.0139 4264321.5 955
  97.0295 52747.7 11
  98.001 18740.9 4
  106.006 227294.2 50
  107.0138 32195.3 7
  108.0217 3984449.8 892
  109.0291 14171.9 3
  111.0813 10293.7 2
  119.0139 59185.4 13
  120.0214 10170.9 2
  121.0295 457831.1 102
  123.0088 543884.1 121
  125.0972 39228.8 8
  127.1128 629730.9 141
  136.0166 404876.2 90
  137.0245 171738.1 38
  149.0243 34042 7
//