ACCESSION: MSBNK-Eawag-EQ366208
RECORD_TITLE: Cefadroxil; 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 3662
CH$NAME: Cefadroxil
CH$NAME: 7-[[2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O5S
CH$EXACT_MASS: 363.08889
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)
CH$LINK: CAS
50370-12-2
CH$LINK: KEGG
C06878
CH$LINK: PUBCHEM
CID:2610
CH$LINK: INCHIKEY
BOEGTKLJZSQCCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2511
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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 364.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0962
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$SPLASH: splash10-0a4i-9100000000-c94f7adfbd46e3587f76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.37
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 0.86
52.0308 C4H4+ 1 52.0308 1.32
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
54.0339 C3H4N+ 1 54.0338 1.56
55.0179 C3H3O+ 1 55.0178 0.52
56.0132 C2H2NO+ 1 56.0131 1.25
56.0496 C3H6N+ 1 56.0495 1.51
56.9793 C2HS+ 1 56.9793 0.04
57.9872 C2H2S+ 1 57.9872 0.82
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 1.05
59.9903 CH2NS+ 1 59.9902 0.23
62.0151 C5H2+ 1 62.0151 0.78
63.023 C5H3+ 1 63.0229 0.53
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.73
67.0417 C4H5N+ 1 67.0417 0.14
67.0543 C5H7+ 1 67.0542 0.94
68.0495 C4H6N+ 1 68.0495 0.51
68.9794 C3HS+ 1 68.9793 0.33
69.0447 C3H5N2+ 1 69.0447 -0.07
69.9924 C2NO2+ 1 69.9924 0.79
70.0289 C3H4NO+ 1 70.0287 1.71
75.023 C6H3+ 1 75.0229 0.45
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 -0.09
78.0464 C6H6+ 1 78.0464 0.62
79.0179 C5H3O+ 1 79.0178 0.74
79.0416 C5H5N+ 1 79.0417 -0.26
79.0542 C6H7+ 1 79.0542 0.17
80.0496 C5H6N+ 1 80.0495 1.43
81.0336 C5H5O+ 1 81.0335 1.22
85.0106 C4H5S+ 1 85.0106 -0.09
86.0059 C3H4NS+ 1 86.0059 0.39
89.0386 C7H5+ 1 89.0386 0.6
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.59
92.0494 C6H6N+ 1 92.0495 -1.26
94.0414 C6H6O+ 1 94.0413 0.68
95.0492 C6H7O+ 1 95.0491 0.83
96.0445 C5H6NO+ 1 96.0444 0.93
97.0109 C5H5S+ 1 97.0106 2.29
102.0465 C8H6+ 1 102.0464 0.57
103.0544 C8H7+ 1 103.0542 1.78
104.0495 C7H6N+ 1 104.0495 0.33
105.0336 C7H5O+ 1 105.0335 0.85
105.0448 C6H5N2+ 1 105.0447 0.81
105.0573 C7H7N+ 1 105.0573 -0.2
106.0414 C7H6O+ 1 106.0413 1.07
106.0652 C7H8N+ 1 106.0651 0.98
107.0492 C7H7O+ 1 107.0491 0.46
109.0107 C6H5S+ 1 109.0106 0.85
114.001 C4H4NOS+ 1 114.0008 1.22
115.0543 C9H7+ 1 115.0542 0.29
116.0496 C8H6N+ 1 116.0495 0.81
117.0574 C8H7N+ 1 117.0573 0.85
119.049 C8H7O+ 2 119.0491 -1.19
120.0445 C7H6NO+ 1 120.0444 0.83
128.0495 C9H6N+ 1 128.0495 0.27
128.062 C10H8+ 2 128.0621 -0.25
132.0445 C8H6NO+ 1 132.0444 0.91
133.0523 C8H7NO+ 1 133.0522 0.49
134.0601 C8H8NO+ 1 134.06 0.67
137.0057 C7H5OS+ 1 137.0056 1.15
144.0555 C8H6N3+ 1 144.0556 -1.07
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0152 200326.6 59
51.023 442805.2 130
52.0182 6547.8 1
52.0308 104149.2 30
53.0022 86254.9 25
53.0386 447023.5 131
53.9975 25985.9 7
54.0339 23402.1 6
55.0179 99426 29
56.0132 24591.5 7
56.0496 12594 3
56.9793 12922.3 3
57.9872 536879.8 158
58.995 3389598.8 999
59.9665 67391.3 19
59.9903 13626.2 4
62.0151 21893.6 6
63.023 161792 47
65.0386 299658.4 88
66.0464 22664.9 6
67.0417 43273.3 12
67.0543 26839 7
68.0495 163253.1 48
68.9794 333263.7 98
69.0447 26994.6 7
69.9924 70113.4 20
70.0289 12706.4 3
75.023 28017.8 8
76.0307 26177.3 7
77.0386 498231.4 146
78.0464 1176866.5 346
79.0179 28278.5 8
79.0416 30370.6 8
79.0542 171996.6 50
80.0496 40533.6 11
81.0336 65979.4 19
85.0106 6910.7 2
86.0059 2083831 614
89.0386 316769 93
90.0465 64922.9 19
91.0543 157046.8 46
92.0494 6693.1 1
94.0414 13222.2 3
95.0492 1276806.8 376
96.0445 11546.4 3
97.0109 7936 2
102.0465 33775.2 9
103.0544 9859.5 2
104.0495 143373.4 42
105.0336 646583.6 190
105.0448 900340.7 265
105.0573 46233.7 13
106.0414 59000.2 17
106.0652 26013.5 7
107.0492 359336.4 105
109.0107 49181.9 14
114.001 52238.4 15
115.0543 45089.8 13
116.0496 29688.8 8
117.0574 88204 25
119.049 9203.9 2
120.0445 30131.2 8
128.0495 9719.7 2
128.062 25005.1 7
132.0445 25898.6 7
133.0523 62890.5 18
134.0601 26570.5 7
137.0057 61054.8 17
144.0555 8083.4 2
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