ACCESSION: MSBNK-Eawag-EQ366508
RECORD_TITLE: Dicloxacillin; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3665
CH$NAME: Dicloxacillin
CH$NAME: 6-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H17Cl2N3O5S
CH$EXACT_MASS: 469.02660
CH$SMILES: CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
CH$LINK: CAS
3116-76-5
CH$LINK: PUBCHEM
CID:3041
CH$LINK: INCHIKEY
YFAGHNZHGGCZAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2933
AC$INSTRUMENT: Q Exactive Plus 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 150 (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$CHROMATOGRAPHY: RETENTION_TIME 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 470.0332
MS$FOCUSED_ION: PRECURSOR_M/Z 470.0339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
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: splash10-05fr-9400000000-9f573e4cb8a77567d65d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.85
52.0183 C3H2N+ 1 52.0182 1.43
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 1.67
54.0339 C3H4N+ 1 54.0338 1.19
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 1.33
56.0495 C3H6N+ 1 56.0495 0.44
57.0574 C3H7N+ 1 57.0573 1.57
57.9872 C2H2S+ 1 57.9872 0.99
58.995 C2H3S+ 1 58.995 0.89
59.9665 COS+ 1 59.9664 0.72
59.9903 CH2NS+ 1 59.9902 0.73
60.9841 C2H2Cl+ 1 60.984 1.74
61.0073 C5H+ 1 61.0073 0.55
62.0059 CH4NS+ 1 62.0059 0.54
62.0151 C5H2+ 1 62.0151 0.78
63.023 C5H3+ 1 63.0229 0.69
64.0182 C4H2N+ 1 64.0182 0.7
65.0022 C4HO+ 1 65.0022 -0.63
65.0387 C5H5+ 1 65.0386 1.13
66.0339 C4H4N+ 1 66.0338 0.67
67.0417 C4H5N+ 1 67.0417 0.14
68.013 C3H2NO+ 1 68.0131 -1.03
68.0495 C4H6N+ 1 68.0495 0.51
69.0448 C3H5N2+ 1 69.0447 0.95
70.0652 C4H8N+ 1 70.0651 0.63
70.995 C3H3S+ 1 70.995 0.18
71.9761 C3HCl+ 1 71.9761 -1.1
72.0028 C3H4S+ 1 72.0028 -0.17
72.984 C3H2Cl+ 1 72.984 0.49
74.0151 C6H2+ 1 74.0151 0.25
75.0229 C6H3+ 1 75.0229 0.05
76.0181 C5H2N+ 1 76.0182 -0.6
76.0308 C6H4+ 1 76.0308 0.64
77.0022 C5HO+ 1 77.0022 -0.14
77.0385 C6H5+ 1 77.0386 -0.86
78.0339 C5H4N+ 1 78.0338 1.47
79.0178 C5H3O+ 1 79.0178 -0.27
79.029 C4H3N2+ 1 79.0291 -0.82
80.0495 C5H6N+ 1 80.0495 -0.2
81.0335 C5H5O+ 1 81.0335 0.6
81.0448 C4H5N2+ 1 81.0447 1.05
81.0573 C5H7N+ 1 81.0573 0.12
82.0651 C5H8N+ 1 82.0651 -0.68
82.945 CHCl2+ 1 82.945 0.34
83.9762 C4HCl+ 1 83.9761 0.84
84.984 C4H2Cl+ 1 84.984 0.19
85.0075 C7H+ 1 85.0073 2.04
85.0107 C4H5S+ 1 85.0106 0.5
86.006 C3H4NS+ 1 86.0059 1.44
86.0151 C7H2+ 1 86.0151 0.33
86.9633 C3ClO+ 2 86.9632 0.93
87.0105 C6HN+ 1 87.0104 1.37
87.023 C7H3+ 1 87.0229 1.07
87.0263 C4H7S+ 1 87.0263 0.49
88.0182 C6H2N+ 1 88.0182 0.62
89.0023 C6HO+ 2 89.0022 0.77
89.0386 C7H5+ 1 89.0386 0.49
90.0341 C6H4N+ 1 90.0338 2.83
90.0465 C7H6+ 1 90.0464 1.09
92.0257 C6H4O+ 1 92.0257 0.15
92.0496 C6H6N+ 1 92.0495 1.13
93.0448 C5H5N2+ 1 93.0447 0.92
94.0653 C6H8N+ 1 94.0651 1.53
95.0493 C6H7O+ 2 95.0491 1.88
95.9761 C5HCl+ 1 95.9761 -0.51
96.0443 C5H6NO+ 1 96.0444 -1.25
96.9841 C5H2Cl+ 1 96.984 1.09
97.9793 C4HClN+ 1 97.9792 0.78
97.9919 C5H3Cl+ 1 97.9918 0.82
98.0152 C8H2+ 1 98.0151 0.7
98.9996 C5H4Cl+ 1 98.9996 0.26
99.0105 C7HN+ 1 99.0104 1.11
99.023 C8H3+ 1 99.0229 0.64
100.0183 C7H2N+ 1 100.0182 1.24
100.0216 C4H6NS+ 1 100.0215 0.83
100.0307 C8H4+ 1 100.0308 -0.62
101.0261 C7H3N+ 1 101.026 0.59
102.0338 C7H4N+ 1 102.0338 -0.15
102.0466 C8H6+ 1 102.0464 1.85
105.0448 C6H5N2+ 1 105.0447 0.62
106.945 C3HCl2+ 1 106.945 0.64
107.9761 C6HCl+ 1 107.9761 -0.55
108.9841 C6H2Cl+ 1 108.984 0.97
109.9919 C6H3Cl+ 1 109.9918 0.83
112.0182 C8H2N+ 1 112.0182 0.31
112.0217 C5H6NS+ 1 112.0215 1.28
113.0261 C8H3N+ 1 113.026 0.53
113.0295 C5H7NS+ 1 113.0294 1.49
113.0387 C9H5+ 1 113.0386 0.65
114.0339 C8H4N+ 1 114.0338 0.92
115.0417 C8H5N+ 1 115.0417 0.26
115.0544 C9H7+ 1 115.0542 1.77
116.0497 C8H6N+ 1 116.0495 2.02
118.0287 C7H4NO+ 2 118.0287 0
118.9452 C4HCl2+ 1 118.945 1.92
120.9841 C7H2Cl+ 1 120.984 1.21
121.9794 C6HClN+ 1 121.9792 1.94
121.9919 C7H3Cl+ 1 121.9918 0.66
122.9997 C7H4Cl+ 1 122.9996 1.1
123.0106 C9HN+ 2 123.0104 2.03
123.995 C6H3ClN+ 2 123.9949 1.02
127.0417 C9H5N+ 2 127.0417 0.63
128.0024 C6H5ClO+ 2 128.0023 0.36
128.0496 C9H6N+ 2 128.0495 0.97
129.0448 C8H5N2+ 2 129.0447 0.51
130.9451 C5HCl2+ 1 130.945 0.98
132.0445 C8H6NO+ 2 132.0444 0.83
132.9607 C5H3Cl2+ 1 132.9606 0.51
135.9951 C7H3ClN+ 1 135.9949 1.59
136.0076 C8H5Cl+ 1 136.0074 1.33
140.0495 C10H6N+ 3 140.0495 0.1
142.0055 C6H5ClNO+ 3 142.0054 0.37
144.9608 C6H3Cl2+ 1 144.9606 1.5
145.0162 C5H6ClN2O+ 4 145.0163 -0.53
147.995 C8H3ClN+ 3 147.9949 1.13
149.0028 C8H4ClN+ 3 149.0027 1.09
153.982 C4H6Cl2NO+ 2 153.9821 -0.75
154.0401 C9H4N3+ 2 154.04 1.02
156.9608 C7H3Cl2+ 1 156.9606 1.01
157.956 C6H2Cl2N+ 1 157.9559 0.44
164.0011 C4H6NO4S+ 4 164.0012 -0.52
166.0055 C8H5ClNO+ 4 166.0054 0.43
170.9638 C7H3Cl2N+ 2 170.9637 0.61
172.9669 C3H6ClO4S+ 3 172.967 -0.25
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
50.0151 35530.4 17
51.023 31083.9 15
52.0183 33507.7 16
53.0022 34233.4 16
53.0386 330159.7 159
53.9975 10743.6 5
54.0339 43516.4 21
55.0179 6250.9 3
55.0543 31927.7 15
56.0495 15456.8 7
57.0574 3887.3 1
57.9872 28228.6 13
58.995 522254.7 252
59.9665 67017.6 32
59.9903 5577.8 2
60.9841 11258.3 5
61.0073 45130.7 21
62.0059 32294.9 15
62.0151 99729.4 48
63.023 302345.2 146
64.0182 61470.2 29
65.0022 3536.2 1
65.0387 25975.3 12
66.0339 4831.1 2
67.0417 6745.3 3
68.013 3438 1
68.0495 6599.5 3
69.0448 27410.6 13
70.0652 186976.2 90
70.995 29388.2 14
71.9761 4862.7 2
72.0028 3573.1 1
72.984 817673.1 395
74.0151 2067734.8 999
75.0229 411029.7 198
76.0181 24870.8 12
76.0308 4584.3 2
77.0022 13885.6 6
77.0385 5170 2
78.0339 3507.1 1
79.0178 3805 1
79.029 3425.8 1
80.0495 52178.9 25
81.0335 5272.5 2
81.0448 22923.4 11
81.0573 3091.3 1
82.0651 2811.4 1
82.945 145868.5 70
83.9762 42953.8 20
84.984 71513 34
85.0075 5999.7 2
85.0107 52074 25
86.006 5525 2
86.0151 58480.1 28
86.9633 120205.3 58
87.0105 51133.1 24
87.023 236464.3 114
87.0263 110654.4 53
88.0182 231042.5 111
89.0023 16491.3 7
89.0386 70492 34
90.0341 3701.2 1
90.0465 10384.1 5
92.0257 18032.7 8
92.0496 2532.6 1
93.0448 4186.6 2
94.0653 5874.9 2
95.0493 10133 4
95.9761 21535.9 10
96.0443 3684 1
96.9841 415678.3 200
97.9793 117802.5 56
97.9919 15982.3 7
98.0152 32579.6 15
98.9996 23288.9 11
99.0105 38721.1 18
99.023 60680.6 29
100.0183 154012 74
100.0216 22459.5 10
100.0307 15989.9 7
101.0261 3706.5 1
102.0338 4185.7 2
102.0466 2789.3 1
105.0448 11827.2 5
106.945 245817.5 118
107.9761 5506.7 2
108.9841 1248213.1 603
109.9919 97016 46
112.0182 16719.7 8
112.0217 14561.1 7
113.0261 15118.5 7
113.0295 3349.2 1
113.0387 10585 5
114.0339 880537.9 425
115.0417 3430.7 1
115.0544 5617.4 2
116.0497 5137.6 2
118.0287 25867.1 12
118.9452 11195.4 5
120.9841 60011.5 28
121.9794 23920.2 11
121.9919 66417.9 32
122.9997 38022.2 18
123.0106 4342.5 2
123.995 92501.4 44
127.0417 22325.3 10
128.0024 15636.1 7
128.0496 16246.9 7
129.0448 16158.3 7
130.9451 52360 25
132.0445 18291.9 8
132.9607 67642.2 32
135.9951 12657.5 6
136.0076 12261.7 5
140.0495 14668.7 7
142.0055 5377.3 2
144.9608 22885.5 11
145.0162 2950.8 1
147.995 72140 34
149.0028 97738.4 47
153.982 31174.7 15
154.0401 4384.4 2
156.9608 498190.5 240
157.956 16808.8 8
164.0011 15182 7
166.0055 4719.4 2
170.9638 2763.9 1
172.9669 54764.4 26
//
