ACCESSION: MSBNK-LCSB-LU045604
RECORD_TITLE: Carboxin; LC-ESI-QFT; MS2; CE: 60; 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 8170
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8169
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8127594.875
MS$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$SPLASH: splash10-0006-4900000000-7a54467414d46fbb1c48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.72
55.0543 C4H7+ 1 55.0542 0.86
57.0335 C3H5O+ 1 57.0335 -0.18
58.995 C2H3S+ 1 58.995 0.17
61.0106 C2H5S+ 1 61.0106 -1.08
61.0284 C2H5O2+ 1 61.0284 -0.28
65.0386 C5H5+ 1 65.0386 0.33
66.0464 C5H6+ 1 66.0464 -0.31
73.0106 C3H5S+ 1 73.0106 -0.62
75.044 C3H7O2+ 1 75.0441 -0.14
77.0056 C2H5OS+ 1 77.0056 0.19
80.0495 C5H6N+ 1 80.0495 -0.21
83.0493 C5H7O+ 1 83.0491 2.24
86.9899 C3H3OS+ 1 86.9899 0.23
89.0055 C3H5OS+ 1 89.0056 -0.26
92.0496 C6H6N+ 1 92.0495 0.9
93.0573 C6H7N+ 1 93.0573 0.5
94.0652 C6H8N+ 1 94.0651 0.76
95.0491 C6H7O+ 1 95.0491 -0.3
97.0107 C5H5S+ 1 97.0106 0.76
99.0263 C5H7S+ 1 99.0263 0.03
101.0056 C4H5OS+ 1 101.0056 0.4
104.0495 C7H6N+ 1 104.0495 -0.16
109.011 C6H5S+ 1 109.0106 2.85
115.0213 C5H7OS+ 1 115.0212 0.93
117.0369 C5H9OS+ 1 117.0369 0.66
118.0651 C8H8N+ 1 118.0651 -0.47
120.0444 C7H6NO+ 1 120.0444 -0.07
124.0216 C6H6NS+ 1 124.0215 0.42
128.0496 C9H6N+ 1 128.0495 0.68
130.0653 C9H8N+ 1 130.0651 1.07
132.0444 C8H6NO+ 1 132.0444 0.24
138.0374 C7H8NS+ 1 138.0372 1.16
143.0162 C6H7O2S+ 1 143.0161 0.25
146.06 C9H8NO+ 1 146.06 -0.17
147.0677 C9H9NO+ 1 147.0679 -0.87
148.0214 C8H6NS+ 1 148.0215 -0.71
162.0372 C9H8NS+ 1 162.0372 0
164.0169 C8H6NOS+ 1 164.0165 2.5
165.0243 C8H7NOS+ 1 165.0243 0.2
166.0321 C8H8NOS+ 1 166.0321 0.21
174.0551 C10H8NO2+ 1 174.055 1.08
190.032 C10H8NOS+ 1 190.0321 -0.8
208.0426 C10H10NO2S+ 1 208.0427 -0.34
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
53.0386 4212.4 2
55.0543 7815 3
57.0335 3038.6 1
58.995 112413.5 57
61.0106 12133.4 6
61.0284 48940.2 24
65.0386 5261.9 2
66.0464 6548.1 3
73.0106 64273.8 32
75.044 34241.4 17
77.0056 2358.9 1
80.0495 24685.5 12
83.0493 2976.3 1
86.9899 61371.6 31
89.0055 32733.4 16
92.0496 32927.5 16
93.0573 997579 507
94.0652 16081.5 8
95.0491 12778.2 6
97.0107 3272 1
99.0263 32494.9 16
101.0056 5340.8 2
104.0495 38110.2 19
109.011 3025.5 1
115.0213 19195.5 9
117.0369 23917.6 12
118.0651 4845.7 2
120.0444 29846.9 15
124.0216 398290.3 202
128.0496 4670.4 2
130.0653 2485 1
132.0444 147026.1 74
138.0374 13478.4 6
143.0162 1964364.2 999
146.06 54041.3 27
147.0677 4612.4 2
148.0214 14639.7 7
162.0372 29144.7 14
164.0169 3190.4 1
165.0243 50225.6 25
166.0321 58581.5 29
174.0551 3131.3 1
190.032 9890.5 5
208.0426 8922.5 4
//
