MassBank Record: MSBNK-Eawag-EQ01123406
ACCESSION: MSBNK-Eawag-EQ01123406
RECORD_TITLE: Dioxacarb; LC-ESI-QFT; MS2; CE: 90%; 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 11234
CH$NAME: Dioxacarb
CH$NAME: [2-(1,3-dioxolan-2-yl)phenyl] N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H13NO4
CH$EXACT_MASS: 223.0845
CH$SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2
CH$IUPAC: InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)
CH$LINK: CAS
6988-21-2
CH$LINK: CHEBI
82093
CH$LINK: KEGG
C18953
CH$LINK: PUBCHEM
CID:23421
CH$LINK: INCHIKEY
SDKQRNRRDYRQKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21901
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49-250
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 3.997 min
MS$FOCUSED_ION: BASE_PEAK 167.0701
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917
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$SPLASH: splash10-0002-9100000000-3d8590bcc61cb22512fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.56
53.0385 C4H5+ 1 53.0386 -1.11
55.0178 C3H3O+ 1 55.0178 -0.28
65.0385 C5H5+ 1 65.0386 -1.67
67.0541 C5H7+ 1 67.0542 -1.4
77.0385 C6H5+ 1 77.0386 -1.04
81.0335 C5H5O+ 1 81.0335 0.7
91.0542 C7H7+ 1 91.0542 -0.75
94.0412 C6H6O+ 1 94.0413 -1.28
95.049 C6H7O+ 1 95.0491 -1.07
105.0338 C7H5O+ 1 105.0335 3.31
118.0648 C8H8N+ 1 118.0651 -2.58
121.0282 C7H5O2+ 1 121.0284 -1.42
123.0439 C7H7O2+ 1 123.0441 -1.06
162.0551 C9H8NO2+ 1 162.055 0.82
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
51.0229 478932.6 13
53.0385 3444372.2 94
55.0178 249421 6
65.0385 387941 10
67.0541 1400821.2 38
77.0385 13247641 362
81.0335 261284.4 7
91.0542 1766769.5 48
94.0412 341218.3 9
95.049 36535040 999
105.0338 385372.7 10
118.0648 254962.3 6
121.0282 529482.9 14
123.0439 7479911 204
162.0551 161562.4 4
//
system version 2.2.6-SNAPSHOT