ACCESSION: MSBNK-LCSB-LU044853
RECORD_TITLE: Gemfibrozil; LC-ESI-QFT; MS2; CE: 45; 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 5627
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5624
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 91904902.13672
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: splash10-000j-4930000000-1e28142e9d2c57fc424d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0031 C3HO- 1 53.0033 -2.79
65.0032 C4HO- 1 65.0033 -1.27
67.0189 C4H3O- 1 67.0189 -0.35
68.9982 C3HO2- 1 68.9982 -0.59
69.0346 C4H5O- 1 69.0346 -0.39
70.006 C3H2O2- 1 70.006 -0.73
71.0139 C3H3O2- 1 71.0139 0.74
72.9933 C2HO3- 1 72.9931 2.21
79.0189 C5H3O- 1 79.0189 -0.68
79.9903 C4O2- 1 79.9904 -0.78
80.9983 C4HO2- 1 80.9982 0.73
82.006 C4H2O2- 1 82.006 -0.22
91.019 C6H3O- 1 91.0189 0.27
92.0268 C6H4O- 1 92.0268 0.01
93.0346 C6H5O- 1 93.0346 0.12
95.0139 C5H3O2- 1 95.0139 0.07
97.0296 C5H5O2- 1 97.0295 0.57
106.006 C6H2O2- 1 106.006 -0.03
106.0424 C7H6O- 1 106.0424 0.11
107.0141 C6H3O2- 1 107.0139 2.06
108.0217 C6H4O2- 1 108.0217 0.09
119.0139 C7H3O2- 1 119.0139 0.2
121.0295 C7H5O2- 1 121.0295 -0.3
123.0088 C6H3O3- 1 123.0088 0.21
127.1129 C8H15O- 1 127.1128 0.19
136.0166 C7H4O3- 1 136.0166 -0.11
137.0244 C7H5O3- 1 137.0244 -0.41
149.024 C8H5O3- 1 149.0244 -2.61
205.1598 C14H21O- 1 205.1598 0.08
249.1496 C15H21O3- 1 249.1496 -0.04
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0031 15728.3 1
65.0032 10371.1 1
67.0189 30895.4 3
68.9982 58697.4 5
69.0346 49947.5 5
70.006 52421.3 5
71.0139 38659.2 3
72.9933 21573.9 2
79.0189 39974.3 4
79.9903 33039.9 3
80.9983 12421.7 1
82.006 214083.8 21
91.019 295681.6 30
92.0268 1419747.5 144
93.0346 4214758.5 427
95.0139 2617561.5 265
97.0296 30320.6 3
106.006 128401.4 13
106.0424 51987.4 5
107.0141 14778.8 1
108.0217 2314683.2 235
119.0139 324324.4 32
121.0295 381004.7 38
123.0088 338976.3 34
127.1129 407124.4 41
136.0166 9838650 999
137.0244 3339608.2 339
149.024 21987.3 2
205.1598 39045.1 3
249.1496 7338964 745
//
