ACCESSION: MSBNK-Eawag-EQ303902
RECORD_TITLE: Captan; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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: splash10-004r-4940000000-27269eabdbc3dc70a616
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.11
59.0493 C3H7O+ 1 59.0491 2.35
63.9948 CH3ClN+ 1 63.9949 -0.36
66.9403 ClS+ 1 66.9404 -0.67
69.0698 C5H9+ 1 69.0699 -0.68
77.0383 C6H5+ 1 77.0386 -3.46
79.0542 C6H7+ 1 79.0542 0.04
80.9561 CH2ClS+ 1 80.956 1.54
81.0699 C6H9+ 1 81.0699 0.41
89.0597 C4H9O2+ 1 89.0597 0.16
91.0542 C7H7+ 1 91.0542 -0.29
93.9514 CHClNS+ 1 93.9513 0.91
94.9353 CClOS+ 1 94.9353 0
95.0491 C6H7O+ 1 95.0491 -0.43
95.9669 CH3ClNS+ 2 95.9669 -0.15
96.0443 C5H6NO+ 1 96.0444 -0.73
97.9558 CH2Cl2N+ 1 97.9559 -0.31
98.9666 CH4ClOS+ 1 98.9666 0.3
104.0494 C7H6N+ 1 104.0495 -0.44
105.0335 C7H5O+ 2 105.0335 -0.2
105.0573 C7H7N+ 1 105.0573 -0.29
106.0651 C7H8N+ 1 106.0651 0.14
107.0491 C7H7O+ 1 107.0491 -0.2
109.0106 C6H5S+ 1 109.0106 -0.25
111.0263 C6H7S+ 1 111.0263 -0.07
113.0152 C6H6Cl+ 1 113.0153 -0.04
114.0104 C5H5ClN+ 2 114.0105 -0.55
114.9171 CHCl2S+ 1 114.9171 -0.02
115.0309 C6H8Cl+ 1 115.0309 -0.12
115.9897 C4H3ClNO+ 2 115.9898 -0.41
116.9061 CCl3+ 1 116.906 1.03
121.9462 C2HClNOS+ 1 121.9462 -0.32
125.0152 C7H6Cl+ 1 125.0153 -0.03
127.0309 C7H8Cl+ 1 127.0309 -0.11
129.928 CH2Cl2NS+ 1 129.928 0.6
130.9716 C5H4ClS+ 1 130.9717 -0.73
131.967 C4H3ClNS+ 2 131.9669 0.27
134.06 C8H8NO+ 1 134.06 0.07
136.0216 C7H6NS+ 1 136.0215 0.39
137.0294 C7H7NS+ 1 137.0294 0.06
140.0261 C7H7ClN+ 1 140.0262 -0.1
141.0339 C7H8ClN+ 1 141.034 -0.7
144.9874 C6H6ClS+ 1 144.9873 0.31
145.9827 C5H5ClNS+ 2 145.9826 1.07
147.0029 C6H8ClS+ 1 147.003 -0.24
147.9715 C5H4Cl2N+ 2 147.9715 0.06
155.9071 C2Cl2NOS+ 1 155.9072 -0.81
156.9873 C7H6ClS+ 1 156.9873 0.03
158.9764 C7H5Cl2+ 1 158.9763 1.06
160.992 C7H7Cl2+ 1 160.9919 0.3
168.0209 C8H7ClNO+ 1 168.0211 -1.18
171.9982 C7H7ClNS+ 1 171.9982 -0.2
176.0027 C7H8Cl2N+ 1 176.0028 -0.91
179.9436 C5H4Cl2NS+ 2 179.9436 -0.12
181.9228 C4H2Cl2NOS+ 1 181.9229 -0.53
199.9934 C8H7ClNOS+ 1 199.9931 1.11
203.9979 C8H8Cl2NO+ 1 203.9977 0.56
207.975 C7H8Cl2NS+ 1 207.9749 0.42
235.9698 C8H8Cl2NOS+ 1 235.9698 0.1
263.9648 C9H8Cl2NO2S+ 1 263.9647 0.18
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
57.0699 2043.8 5
59.0493 643.9 1
63.9948 731.6 1
66.9403 10057.4 26
69.0698 1444.1 3
77.0383 1627.7 4
79.0542 377220.1 999
80.9561 1081.2 2
81.0699 9874 26
89.0597 5867.1 15
91.0542 5396.8 14
93.9514 4595.2 12
94.9353 86317 228
95.0491 4356.9 11
95.9669 11334.7 30
96.0443 1369.2 3
97.9558 7388.9 19
98.9666 910.1 2
104.0494 12808.2 33
105.0335 1581.9 4
105.0573 1341.9 3
106.0651 228654.1 605
107.0491 5702.7 15
109.0106 5563.7 14
111.0263 8525.7 22
113.0152 18873.3 49
114.0104 7726 20
114.9171 1505 3
115.0309 2982.9 7
115.9897 893.3 2
116.9061 1574.5 4
121.9462 3273 8
125.0152 32981 87
127.0309 17638 46
129.928 25960.9 68
130.9716 4845.9 12
131.967 17117.6 45
134.06 44800.4 118
136.0216 60234.2 159
137.0294 4706.1 12
140.0261 11576.6 30
141.0339 3258.6 8
144.9874 4292.2 11
145.9827 19890.2 52
147.0029 2945.5 7
147.9715 119639.3 316
155.9071 13989.9 37
156.9873 5756.2 15
158.9764 803.2 2
160.992 1596.6 4
168.0209 823 2
171.9982 121176.3 320
176.0027 6805.1 18
179.9436 175943.9 465
181.9228 7508.3 19
199.9934 1643.9 4
203.9979 49649.7 131
207.975 37648.5 99
235.9698 313524.2 830
263.9648 87410.8 231
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