ACCESSION: MSBNK-Eawag-EQ303906
RECORD_TITLE: Captan; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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-9500000000-225cac8d96fffdd08a6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
53.0387 C4H5+ 1 53.0386 1.95
57.0699 C4H9+ 1 57.0699 0.23
58.0651 C3H8N+ 1 58.0651 -0.27
59.0491 C3H7O+ 1 59.0491 0.15
59.9903 CH2NS+ 1 59.9902 0.73
61.9792 CHClN+ 1 61.9792 0.43
62.9633 CClO+ 1 62.9632 0.66
63.995 CH3ClN+ 1 63.9949 1.67
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.43
66.9404 ClS+ 1 66.9404 0.07
69.0699 C5H9+ 1 69.0699 -0.1
70.9951 C3H3S+ 1 70.995 1.3
71.0491 C4H7O+ 1 71.0491 0.12
77.0385 C6H5+ 1 77.0386 -0.47
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
79.9483 CHClS+ 1 79.9482 1.25
80.9561 CH2ClS+ 1 80.956 0.8
81.0699 C6H9+ 1 81.0699 0.41
85.9695 C2NOS+ 1 85.9695 -0.13
88.9789 C3H2ClO+ 1 88.9789 -0.1
89.0385 C7H5+ 1 89.0386 -0.41
91.0542 C7H7+ 1 91.0542 0.26
93.9513 CHClNS+ 1 93.9513 0.17
94.9353 CClOS+ 1 94.9353 0.21
95.0491 C6H7O+ 1 95.0491 -0.01
96.0444 C5H6NO+ 1 96.0444 0.1
97.9559 CH2Cl2N+ 1 97.9559 0.09
98.9666 CH4ClOS+ 1 98.9666 0.2
101.0153 C5H6Cl+ 1 101.0153 0.75
104.0495 C7H6N+ 1 104.0495 0.33
105.0447 C6H5N2+ 1 105.0447 0.24
105.0573 C7H7N+ 1 105.0573 -0.2
106.0651 C7H8N+ 1 106.0651 0.04
107.0493 C7H7O+ 1 107.0491 1.58
109.0107 C6H5S+ 1 109.0106 0.3
110.006 C5H4NS+ 1 110.0059 0.94
110.0185 C6H6S+ 1 110.0185 -0.11
111.0263 C6H7S+ 1 111.0263 0.11
111.9947 C5H3ClN+ 2 111.9949 -1.1
113.0027 C5H4ClN+ 2 113.0027 -0.07
113.0153 C6H6Cl+ 1 113.0153 0.58
113.9092 CCl2S+ 1 113.9092 -0.07
114.0106 C5H5ClN+ 1 114.0105 1.29
114.9171 CHCl2S+ 1 114.9171 0.41
115.0308 C6H8Cl+ 1 115.0309 -0.56
116.906 CCl3+ 1 116.906 -0.34
119.9671 C3H3ClNS+ 1 119.9669 1.05
120.9384 C2ClNOS+ 1 120.9384 0.38
121.0106 C7H5S+ 1 121.0106 -0.23
122.0184 C7H6S+ 1 122.0185 -0.27
123.9352 C2Cl2NO+ 1 123.9351 0.84
125.0152 C7H6Cl+ 1 125.0153 -0.03
127.9123 CCl2NS+ 1 127.9123 -0.4
129.928 CH2Cl2NS+ 1 129.928 -0.01
130.0055 C5H5ClNO+ 2 130.0054 0.71
130.9718 C5H4ClS+ 1 130.9717 1.11
131.9669 C4H3ClNS+ 2 131.9669 -0.03
136.0216 C7H6NS+ 1 136.0215 0.61
137.0293 C7H7NS+ 1 137.0294 -0.6
140.0263 C7H7ClN+ 1 140.0262 1.19
143.9672 C5H3ClNS+ 1 143.9669 1.78
144.9748 C5H4ClNS+ 2 144.9747 0.35
147.9716 C5H4Cl2N+ 2 147.9715 0.26
148.8779 CCl3S+ 1 148.8781 -1.35
155.9072 C2Cl2NOS+ 1 155.9072 -0.17
158.9762 C7H5Cl2+ 1 158.9763 -0.7
171.9985 C7H7ClNS+ 1 171.9982 1.78
179.9435 C5H4Cl2NS+ 2 179.9436 -0.29
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
50.0152 2681.7 5
53.0387 2720.5 5
57.0699 592 1
58.0651 666.9 1
59.0491 691.8 1
59.9903 6388.1 13
61.9792 7854.7 17
62.9633 3906.9 8
63.995 760.3 1
65.0386 6700.3 14
66.0464 4292 9
66.9404 167350.1 362
69.0699 1221.6 2
70.9951 850 1
71.0491 821.3 1
77.0385 18677.4 40
78.0338 9097.1 19
78.0464 7312.5 15
79.0542 461084.7 999
79.9483 865.5 1
80.9561 949.9 2
81.0699 1315.1 2
85.9695 9731.3 21
88.9789 4656.3 10
89.0385 1557.4 3
91.0542 9582.4 20
93.9513 17327.2 37
94.9353 51416 111
95.0491 166720.2 361
96.0444 57333 124
97.9559 34530.9 74
98.9666 933 2
101.0153 2615.4 5
104.0495 23479.5 50
105.0447 32196.8 69
105.0573 8600 18
106.0651 25068.8 54
107.0493 2822.8 6
109.0107 22084.6 47
110.006 1200.3 2
110.0185 1292.7 2
111.0263 4778 10
111.9947 2724.7 5
113.0027 28571.6 61
113.0153 4886.3 10
113.9092 92369.3 200
114.0106 5231.3 11
114.9171 6062.5 13
115.0308 873.4 1
116.906 40924 88
119.9671 6566.5 14
120.9384 5961.1 12
121.0106 4194.3 9
122.0184 1179.9 2
123.9352 3282.4 7
125.0152 43297 93
127.9123 7360.2 15
129.928 17629 38
130.0055 8334.8 18
130.9718 4489.2 9
131.9669 4971.6 10
136.0216 31302.1 67
137.0293 2732.8 5
140.0263 2864.6 6
143.9672 1081.3 2
144.9748 7330.9 15
147.9716 23530.1 50
148.8779 6328.9 13
155.9072 114431 247
158.9762 902.2 1
171.9985 1216.7 2
179.9435 7039.8 15
//