ACCESSION: MSBNK-LCSB-LU045603
RECORD_TITLE: Carboxin; 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 456
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 8211
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8210
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carboxin
CH$NAME: 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13NO2S
CH$EXACT_MASS: 235.0667
CH$SMILES: CC1=C(SCCO1)C(=O)NC1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
CH$LINK: CAS
5234-68-4
CH$LINK: CHEBI
3405
CH$LINK: KEGG
C11255
CH$LINK: PUBCHEM
CID:21307
CH$LINK: INCHIKEY
GYSSRZJIHXQEHQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
20027
AC$INSTRUMENT: Q Exactive 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
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$CHROMATOGRAPHY: RETENTION_TIME 15.686 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 236.074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10940699.25
MS$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$SPLASH: splash10-0006-1900000000-ea6b2447855db7c3f7b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 0.62
58.995 C2H3S+ 1 58.995 -0.55
61.0284 C2H5O2+ 1 61.0284 0.04
73.0106 C3H5S+ 1 73.0106 -0.2
75.044 C3H7O2+ 1 75.0441 -0.14
86.9898 C3H3OS+ 1 86.9899 -1.26
89.0056 C3H5OS+ 1 89.0056 0
92.0495 C6H6N+ 1 92.0495 0.4
93.0573 C6H7N+ 1 93.0573 0.33
94.0651 C6H8N+ 1 94.0651 -0.13
99.0262 C5H7S+ 1 99.0263 -0.74
104.0494 C7H6N+ 1 104.0495 -0.53
115.0213 C5H7OS+ 1 115.0212 0.93
117.0369 C5H9OS+ 1 117.0369 0.01
120.0444 C7H6NO+ 1 120.0444 -0.07
124.0216 C6H6NS+ 1 124.0215 0.23
132.0444 C8H6NO+ 1 132.0444 0.35
138.0374 C7H8NS+ 1 138.0372 1.72
143.0161 C6H7O2S+ 1 143.0161 -0.07
146.06 C9H8NO+ 1 146.06 0.04
148.0214 C8H6NS+ 1 148.0215 -1.22
162.0372 C9H8NS+ 1 162.0372 -0.29
164.0167 C8H6NOS+ 1 164.0165 1.67
165.0243 C8H7NOS+ 1 165.0243 0.1
166.0321 C8H8NOS+ 1 166.0321 0.21
174.0549 C10H8NO2+ 1 174.055 -0.5
190.0317 C10H8NOS+ 1 190.0321 -2.41
208.0428 C10H10NO2S+ 1 208.0427 0.68
218.0635 C12H12NOS+ 1 218.0634 0.24
236.0742 C12H14NO2S+ 1 236.074 0.77
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
57.0335 5546.3 1
58.995 47605.9 10
61.0284 39330.9 8
73.0106 54989 12
75.044 24787.6 5
86.9898 53259.8 12
89.0056 19564.8 4
92.0495 13781.4 3
93.0573 522010.3 118
94.0651 5839.7 1
99.0262 39283.3 8
104.0494 10255.5 2
115.0213 23808.2 5
117.0369 72597.3 16
120.0444 26246 5
124.0216 400323.6 90
132.0444 118932.2 26
138.0374 10514.2 2
143.0161 4409668 999
146.06 54321.8 12
148.0214 5678.8 1
162.0372 27588.9 6
164.0167 5747.7 1
165.0243 71191 16
166.0321 110899.9 25
174.0549 16288.4 3
190.0317 20537.5 4
208.0428 56030.6 12
218.0635 4934.9 1
236.0742 43744.2 9
//
