ACCESSION: MSBNK-Eawag-EQ01138503
RECORD_TITLE: Nitrothal-Isopropyl; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11385

CH$NAME: Nitrothal-Isopropyl
CH$NAME: dipropan-2-yl 5-nitrobenzene-1,3-dicarboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₇NO₆
CH$EXACT_MASS: 295.1056
CH$SMILES: CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C
CH$IUPAC: InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
CH$LINK: CAS 10552-74-6
CH$LINK: CHEBI 82026
CH$LINK: KEGG C18873
CH$LINK: PUBCHEM CID:43704
CH$LINK: INCHIKEY VJAWBEFMCIINFU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39827

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.699 min

MS$FOCUSED_ION: BASE_PEAK 334.1344
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-01ot-0930000000-c931911f17a8d0470acf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.1012 C11H13+ 1 145.1012 0.25
  164.0712 C9H10NO2+ 1 164.0706 3.46
  182.0203 C8H6O5+ 1 182.021 -3.91
  212.0192 C8H6NO6+ 1 212.019 0.89
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  145.1012 133415.7 999
  164.0712 39706.4 297
  182.0203 12185.5 91
  212.0192 78137.7 585
//