ACCESSION: MSBNK-Eawag-EQ303901
RECORD_TITLE: Captan; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3039
CH$NAME: Captan
CH$NAME: 1,2,3,6-tetrahydro-N-(trichloromethylthio)phthalimide
CH$NAME: (3aS,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H8Cl3NO2S
CH$EXACT_MASS: 298.93413
CH$SMILES: N1(C([C@@H]2CC=CC[C@@H]2C1=O)=O)SC(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/t5-,6+
CH$LINK: CAS
133-06-2
CH$LINK: PUBCHEM
CID:18594026
CH$LINK: INCHIKEY
LDVVMCZRFWMZSG-OLQVQODUSA-N
CH$LINK: CHEMSPIDER
18497213
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 299.9414
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0190000000-d5bdfbb738ba50ed41a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 -0.08
94.9352 CClOS+ 1 94.9353 -1.05
95.9669 CH3ClNS+ 1 95.9669 0.06
104.0496 C7H6N+ 1 104.0495 1.68
106.0651 C7H8N+ 1 106.0651 -0.05
113.0153 C6H6Cl+ 1 113.0153 0.05
125.0151 C7H6Cl+ 1 125.0153 -0.91
127.0309 C7H8Cl+ 1 127.0309 -0.19
129.9281 CH2Cl2NS+ 1 129.928 0.91
131.9669 C4H3ClNS+ 2 131.9669 0.04
134.06 C8H8NO+ 1 134.06 -0.08
136.0215 C7H6NS+ 1 136.0215 -0.49
140.0262 C7H7ClN+ 1 140.0262 0.05
145.9826 C5H5ClNS+ 2 145.9826 -0.1
147.9714 C5H4Cl2N+ 2 147.9715 -0.61
155.907 C2Cl2NOS+ 1 155.9072 -1.13
156.9875 C7H6ClS+ 1 156.9873 1.05
168.021 C8H7ClNO+ 1 168.0211 -0.34
171.9982 C7H7ClNS+ 1 171.9982 -0.14
176.0028 C7H8Cl2N+ 1 176.0028 -0.4
179.9436 C5H4Cl2NS+ 2 179.9436 -0.07
203.9979 C8H8Cl2NO+ 1 203.9977 0.81
207.9751 C7H8Cl2NS+ 1 207.9749 0.9
235.9699 C8H8Cl2NOS+ 1 235.9698 0.14
263.9648 C9H8Cl2NO2S+ 1 263.9647 0.15
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
77.0385 1162.4 1
79.0542 131583.3 119
81.0699 16442.6 14
94.9352 10008.4 9
95.9669 1627.8 1
104.0496 4850.9 4
106.0651 68102.4 61
113.0153 6162.5 5
125.0151 4691.4 4
127.0309 4175.4 3
129.9281 2954.8 2
131.9669 2914 2
134.06 80171.3 72
136.0215 8107.7 7
140.0262 7683.5 6
145.9826 4445.2 4
147.9714 17731.6 16
155.907 4472.3 4
156.9875 1291.7 1
168.021 1224.3 1
171.9982 22630.7 20
176.0028 1467.5 1
179.9436 33459.3 30
203.9979 65306.6 59
207.9751 12934 11
235.9699 517502.6 470
263.9648 1099488.7 999
//
