ACCESSION: MSBNK-LCSB-LU044856
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 90; 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 5614
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5613
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 94120691.71484
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$SPLASH: splash10-052g-9400000000-2234a19eaa4be03ff60d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -1.13
  65.0033 C4HO- 1 65.0033 0.72
  65.0397 C5H5- 1 65.0397 -0.12
  66.0111 C4H2O- 1 66.0111 0.01
  67.0189 C4H3O- 1 67.0189 -0.24
  68.9982 C3HO2- 1 68.9982 0.07
  69.0346 C4H5O- 1 69.0346 0.38
  70.006 C3H2O2- 1 70.006 -0.19
  71.0139 C3H3O2- 1 71.0139 0.52
  72.9931 C2HO3- 1 72.9931 -0.72
  78.0111 C5H2O- 1 78.0111 0.32
  79.019 C5H3O- 1 79.0189 0.48
  79.9905 C4O2- 1 79.9904 1.32
  80.9982 C4HO2- 1 80.9982 -0.59
  82.006 C4H2O2- 1 82.006 -0.32
  83.0138 C4H3O2- 1 83.0139 -0.5
  83.0502 C5H7O- 1 83.0502 -0.15
  86.001 C3H2O3- 1 86.0009 1.04
  91.019 C6H3O- 1 91.0189 0.27
  92.0268 C6H4O- 1 92.0268 0.18
  93.0346 C6H5O- 1 93.0346 -0.05
  95.0138 C5H3O2- 1 95.0139 -0.09
  97.0295 C5H5O2- 1 97.0295 0.25
  98.0009 C4H2O3- 1 98.0009 -0.21
  106.006 C6H2O2- 1 106.006 -0.46
  107.014 C6H3O2- 1 107.0139 0.99
  108.0217 C6H4O2- 1 108.0217 -0.05
  109.0293 C6H5O2- 1 109.0295 -1.97
  111.0814 C7H11O- 1 111.0815 -1.11
  119.0138 C7H3O2- 1 119.0139 -0.44
  121.0295 C7H5O2- 1 121.0295 0.14
  123.0088 C6H3O3- 1 123.0088 0.15
  125.0973 C8H13O- 1 125.0972 1.23
  127.1129 C8H15O- 1 127.1128 0.13
  136.0165 C7H4O3- 1 136.0166 -0.44
  137.0242 C7H5O3- 1 137.0244 -1.42
  149.0245 C8H5O3- 1 149.0244 0.35
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  53.0032 25120.2 6
  65.0033 32334.3 7
  65.0397 107751.3 26
  66.0111 10888.2 2
  67.0189 31072.5 7
  68.9982 106972 26
  69.0346 105677.5 26
  70.006 53124.4 13
  71.0139 69391.7 17
  72.9931 50125.3 12
  78.0111 14076.5 3
  79.019 90278.1 22
  79.9905 44850.8 11
  80.9982 35552.7 8
  82.006 248041.5 61
  83.0138 12636.9 3
  83.0502 15751.9 3
  86.001 16185.1 4
  91.019 805665.6 199
  92.0268 1137209.2 281
  93.0346 4039154.2 999
  95.0138 3690375 912
  97.0295 54299.3 13
  98.0009 15415.4 3
  106.006 220612.7 54
  107.014 24647.6 6
  108.0217 3512671.2 868
  109.0293 13412 3
  111.0814 18665.8 4
  119.0138 17852.1 4
  121.0295 324858.9 80
  123.0088 450109 111
  125.0973 43898 10
  127.1129 269618 66
  136.0165 82594.9 20
  137.0242 31334.8 7
  149.0245 14926.2 3
//