ACCESSION: MSBNK-LCSB-LU044854
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 60; 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 5593
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5591
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 90536977.00781
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$SPLASH: splash10-052p-9700000000-56aa3797751c40785902
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -0.84
  65.0034 C4HO- 1 65.0033 1.31
  67.019 C4H3O- 1 67.0189 0.45
  68.9982 C3HO2- 1 68.9982 -0.04
  69.0347 C4H5O- 1 69.0346 1.04
  70.0061 C3H2O2- 1 70.006 1.12
  71.0138 C3H3O2- 1 71.0139 -0.23
  72.9932 C2HO3- 1 72.9931 0.95
  78.0112 C5H2O- 1 78.0111 1
  79.0189 C5H3O- 1 79.0189 -0.39
  79.9904 C4O2- 1 79.9904 0.18
  80.9983 C4HO2- 1 80.9982 0.63
  82.006 C4H2O2- 1 82.006 0.15
  83.014 C4H3O2- 1 83.0139 1.61
  86.001 C3H2O3- 1 86.0009 0.59
  91.019 C6H3O- 1 91.0189 0.27
  92.0268 C6H4O- 1 92.0268 0.18
  93.0346 C6H5O- 1 93.0346 0.03
  95.0139 C5H3O2- 1 95.0139 -0.01
  97.0296 C5H5O2- 1 97.0295 1.28
  98.0011 C4H2O3- 1 98.0009 1.5
  106.006 C6H2O2- 1 106.006 0.04
  107.0139 C6H3O2- 1 107.0139 0.71
  108.0217 C6H4O2- 1 108.0217 0.02
  109.0295 C6H5O2- 1 109.0295 0.27
  119.0138 C7H3O2- 1 119.0139 -0.31
  121.0295 C7H5O2- 1 121.0295 -0.05
  123.0088 C6H3O3- 1 123.0088 0.02
  125.0973 C8H13O- 1 125.0972 1.11
  127.1128 C8H15O- 1 127.1128 0.07
  136.0165 C7H4O3- 1 136.0166 -0.33
  137.0244 C7H5O3- 1 137.0244 -0.41
  149.0243 C8H5O3- 1 149.0244 -0.67
  249.1496 C15H21O3- 1 249.1496 -0.04
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  53.0032 29044.5 4
  65.0034 23421.7 3
  67.019 46568.3 7
  68.9982 146296.4 24
  69.0347 94473 15
  70.0061 75488.5 12
  71.0138 98026.1 16
  72.9932 62641.9 10
  78.0112 26508.5 4
  79.0189 102921.9 17
  79.9904 55841.2 9
  80.9983 37613.9 6
  82.006 357008.3 59
  83.014 18322.6 3
  86.001 20995.3 3
  91.019 935579 155
  92.0268 1949296.6 323
  93.0346 6023513.5 999
  95.0139 5202828.5 862
  97.0296 60610.9 10
  98.0011 22374.7 3
  106.006 309018.7 51
  107.0139 41122.3 6
  108.0217 4788159 794
  109.0295 20690.9 3
  119.0138 236304.9 39
  121.0295 674678.1 111
  123.0088 657724.8 109
  125.0973 33777.4 5
  127.1128 1093927.1 181
  136.0165 3754093.8 622
  137.0244 1200177 199
  149.0243 38828.7 6
  249.1496 555631.9 92
//