ACCESSION: MSBNK-Eawag-EQ303905
RECORD_TITLE: Captan; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-004i-9600000000-63024d787ddd41bcdab2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.97
53.0387 C4H5+ 1 53.0386 1.76
57.07 C4H9+ 1 57.0699 2.69
59.0492 C3H7O+ 1 59.0491 1.33
59.9903 CH2NS+ 1 59.9902 1.06
61.9793 CHClN+ 1 61.9792 0.76
62.9632 CClO+ 1 62.9632 0.02
63.9949 CH3ClN+ 1 63.9949 0.11
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 0.58
66.9404 ClS+ 1 66.9404 0.07
69.0699 C5H9+ 1 69.0699 -0.24
70.9949 C3H3S+ 1 70.995 -0.95
77.0386 C6H5+ 1 77.0386 0.3
78.0338 C5H4N+ 1 78.0338 -0.46
78.0465 C6H6+ 1 78.0464 1.13
79.0542 C6H7+ 1 79.0542 0.17
79.9482 CHClS+ 1 79.9482 0
80.956 CH2ClS+ 1 80.956 -0.19
81.0699 C6H9+ 1 81.0699 0.16
85.9696 C2NOS+ 1 85.9695 0.92
88.9789 C3H2ClO+ 1 88.9789 0.24
89.0384 C7H5+ 1 89.0386 -2.43
89.0595 C4H9O2+ 1 89.0597 -2.2
91.0542 C7H7+ 1 91.0542 0.04
93.9513 CHClNS+ 1 93.9513 0.49
94.9353 CClOS+ 1 94.9353 0.32
95.0492 C6H7O+ 1 95.0491 0.2
95.9669 CH3ClNS+ 1 95.9669 0.16
96.0444 C5H6NO+ 1 96.0444 0.21
97.9559 CH2Cl2N+ 1 97.9559 0.6
98.9665 CH4ClOS+ 1 98.9666 -0.4
101.0153 C5H6Cl+ 1 101.0153 0.65
104.0495 C7H6N+ 1 104.0495 0.33
105.0335 C7H5O+ 2 105.0335 -0.11
105.0448 C6H5N2+ 1 105.0447 0.53
105.0573 C7H7N+ 1 105.0573 0.47
106.0652 C7H8N+ 1 106.0651 0.32
107.0491 C7H7O+ 1 107.0491 -0.48
109.0106 C6H5S+ 1 109.0106 -0.07
110.006 C5H4NS+ 1 110.0059 0.76
110.0184 C6H6S+ 1 110.0185 -0.39
111.0263 C6H7S+ 1 111.0263 0.2
111.9948 C5H3ClN+ 2 111.9949 -0.12
113.0027 C5H4ClN+ 2 113.0027 -0.16
113.0153 C6H6Cl+ 1 113.0153 0.23
113.9092 CCl2S+ 1 113.9092 0.11
114.0104 C5H5ClN+ 2 114.0105 -0.73
114.9171 CHCl2S+ 1 114.9171 0.41
115.0309 C6H8Cl+ 1 115.0309 -0.12
116.9061 CCl3+ 1 116.906 0.52
119.9669 C3H3ClNS+ 2 119.9669 -0.2
120.9384 C2ClNOS+ 1 120.9384 0.13
121.0106 C7H5S+ 1 121.0106 -0.48
122.0186 C7H6S+ 1 122.0185 0.72
123.9352 C2Cl2NO+ 1 123.9351 0.68
125.0153 C7H6Cl+ 1 125.0153 0.21
127.9123 CCl2NS+ 1 127.9123 -0.01
128.0264 C6H7ClN+ 1 128.0262 2.08
129.928 CH2Cl2NS+ 1 129.928 0.6
130.0054 C5H5ClNO+ 2 130.0054 0.17
130.9719 C5H4ClS+ 1 130.9717 1.87
131.967 C4H3ClNS+ 2 131.9669 0.57
136.0217 C7H6NS+ 1 136.0215 0.83
137.0295 C7H7NS+ 1 137.0294 0.72
138.0372 C7H8NS+ 1 138.0372 0.1
140.0263 C7H7ClN+ 1 140.0262 1.12
141.0342 C7H8ClN+ 1 141.034 1.64
143.967 C5H3ClNS+ 2 143.9669 0.73
144.9749 C5H4ClNS+ 2 144.9747 1.11
144.9876 C6H6ClS+ 1 144.9873 1.62
145.9826 C5H5ClNS+ 2 145.9826 0.11
147.9619 C4H3ClNOS+ 2 147.9618 0.35
147.9716 C5H4Cl2N+ 2 147.9715 0.13
148.8782 CCl3S+ 1 148.8781 0.67
155.9072 C2Cl2NOS+ 1 155.9072 0.09
156.9875 C7H6ClS+ 1 156.9873 1.37
158.9763 C7H5Cl2+ 1 158.9763 -0.08
171.9981 C7H7ClNS+ 1 171.9982 -0.78
179.9436 C5H4Cl2NS+ 2 179.9436 -0.12
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
50.0152 662.8 1
53.0387 836.4 1
57.07 723.2 1
59.0492 958.4 1
59.9903 4460.9 8
61.9793 5388.3 9
62.9632 4207.1 7
63.9949 958.9 1
65.0386 3095.7 5
66.0464 1995.5 3
66.9404 133358.6 245
69.0699 973.4 1
70.9949 857.5 1
77.0386 11434.3 21
78.0338 4342.1 7
78.0465 5059.7 9
79.0542 543357.1 999
79.9482 1535.6 2
80.956 1134.7 2
81.0699 3151.8 5
85.9696 5800.1 10
88.9789 3748.1 6
89.0384 954.1 1
89.0595 785.2 1
91.0542 9855.5 18
93.9513 25267.4 46
94.9353 88234.5 162
95.0492 102544.3 188
95.9669 2781.5 5
96.0444 55457.9 101
97.9559 27148.9 49
98.9665 1422.6 2
101.0153 1346.7 2
104.0495 24510.7 45
105.0335 1657.2 3
105.0448 18583.7 34
105.0573 16404 30
106.0652 63646.1 117
107.0491 9424.2 17
109.0106 23844.9 43
110.006 711.9 1
110.0184 1318.3 2
111.0263 12718 23
111.9948 2908.3 5
113.0027 24023.7 44
113.0153 6908.9 12
113.9092 45111 82
114.0104 3435.2 6
114.9171 6180.7 11
115.0309 2769.2 5
116.9061 30178.9 55
119.9669 4454.1 8
120.9384 3412.9 6
121.0106 3315.6 6
122.0186 3312.7 6
123.9352 1471.9 2
125.0153 60673.8 111
127.9123 8741.5 16
128.0264 797.3 1
129.928 33526.2 61
130.0054 9410.4 17
130.9719 5674.8 10
131.967 9861.2 18
136.0217 58956.8 108
137.0295 6121.2 11
138.0372 821.7 1
140.0263 5998.6 11
141.0342 932.3 1
143.967 3123.3 5
144.9749 9478.2 17
144.9876 2507.9 4
145.9826 1402.6 2
147.9619 4775.5 8
147.9716 57507.2 105
148.8782 6612 12
155.9072 159529.1 293
156.9875 1648.3 3
158.9763 1586.2 2
171.9981 8754.3 16
179.9436 31467.6 57
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