ACCESSION: MSBNK-LCSB-LU025956
RECORD_TITLE: 6-Chloro-2,3-dihydrobenzoxazol-2-one; 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 259
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4101
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4099
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: 6-Chloro-2,3-dihydrobenzoxazol-2-one
CH$NAME: 6-Chloro-2-benzoxazolinone
CH$NAME: 6-chloro-3H-1,3-benzoxazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H4ClNO2
CH$EXACT_MASS: 168.9931
CH$SMILES: ClC1=CC2=C(NC(=O)O2)C=C1
CH$IUPAC: InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
CH$LINK: CAS
19932-84-4
CH$LINK: PUBCHEM
CID:29858
CH$LINK: INCHIKEY
MATCZHXABVLZIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27745
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 15.754 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 167.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 167.9858
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38005646.9082
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: splash10-0059-9700000000-40c5d532f366c8bc9e92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.27
76.0193 C5H2N- 1 76.0193 0.4
77.0033 C5HO- 1 77.0033 0.24
89.0033 C6HO- 1 89.0033 0.3
96.0092 C4H2NO2- 1 96.0091 0.92
104.0142 C6H2NO- 1 104.0142 0.31
104.9979 C6HO2- 1 104.9982 -2.97
132.0091 C7H2NO2- 1 132.0091 0.15
167.9858 C7H3ClNO2- 1 167.9858 0.09
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
50.0036 56108.5 32
76.0193 1721099.9 999
77.0033 11619.8 6
89.0033 66446.6 38
96.0092 21360.2 12
104.0142 69303.7 40
104.9979 4723.3 2
132.0091 1161975.8 674
167.9858 233457.2 135
//
