ACCESSION: MSBNK-Eawag-EQ366309
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 180; 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 3663
CH$NAME: Cefazolin
CH$NAME: 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H14N8O4S3
CH$EXACT_MASS: 454.03001
CH$SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
CH$IUPAC: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
CH$LINK: CAS
25953-19-9
CH$LINK: PUBCHEM
CID:2618
CH$LINK: INCHIKEY
MLYYVTUWGNIJIB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2519
AC$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 180 (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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 455.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0373
MS$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-9000000000-5ad567bb165699adaa3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.77
51.023 C4H3+ 1 51.0229 1.64
52.0183 C3H2N+ 1 52.0182 1.82
52.0308 C4H4+ 1 52.0308 1.51
53.0023 C3HO+ 1 53.0022 1.49
53.0387 C4H5+ 1 53.0386 1.76
53.9976 C2NO+ 1 53.9974 2.59
54.0339 C3H4N+ 1 54.0338 1.56
55.0292 C2H3N2+ 1 55.0291 1.37
56.0132 C2H2NO+ 1 56.0131 1.07
56.0369 C2H4N2+ 1 56.0369 -0.17
56.0495 C3H6N+ 1 56.0495 0.97
56.9794 C2HS+ 1 56.9793 1.1
57.0448 C2H5N2+ 1 57.0447 1.32
57.9747 CNS+ 1 57.9746 1.1
57.9872 C2H2S+ 1 57.9872 1.16
58.9825 CHNS+ 1 58.9824 1.16
58.9951 C2H3S+ 1 58.995 1.23
59.9665 COS+ 1 59.9664 1.22
59.9903 CH2NS+ 1 59.9902 1.06
62.0152 C5H2+ 1 62.0151 1.27
63.023 C5H3+ 1 63.0229 1.17
63.9437 S2+ 1 63.9436 1.04
64.0182 C4H2N+ 1 64.0182 0.85
64.0308 C5H4+ 1 64.0308 0.91
65.0261 C4H3N+ 1 65.026 1.07
65.0386 C5H5+ 1 65.0386 0.98
66.0339 C4H4N+ 1 66.0338 1.13
66.0465 C5H6+ 1 66.0464 1.04
67.0291 C3H3N2+ 1 67.0291 0.98
67.0417 C4H5N+ 1 67.0417 1.04
68.037 C3H4N2+ 1 68.0369 0.89
68.0496 C4H6N+ 1 68.0495 1.97
68.9794 C3HS+ 1 68.9793 0.91
69.0448 C3H5N2+ 1 69.0447 0.8
69.9746 C2NS+ 1 69.9746 0.77
69.9872 C3H2S+ 1 69.9872 0.96
70.9825 C2HNS+ 1 70.9824 0.82
70.9951 C3H3S+ 1 70.995 0.88
71.9903 C2H2NS+ 1 71.9902 0.19
72.0029 C3H4S+ 1 72.0028 0.94
72.9981 C2H3NS+ 1 72.9981 0.8
74.0059 C2H4NS+ 1 74.0059 0.59
76.0182 C5H2N+ 1 76.0182 0.45
78.0339 C5H4N+ 1 78.0338 0.95
79.0417 C5H5N+ 1 79.0417 1
80.0495 C5H6N+ 1 80.0495 0.68
81.0448 C4H5N2+ 1 81.0447 0.93
81.9873 C4H2S+ 1 81.9872 1.31
82.0526 C4H6N2+ 1 82.0525 1.22
82.995 C4H3S+ 1 82.995 0.51
83.024 C3H3N2O+ 1 83.024 0.49
83.9904 C3H2NS+ 1 83.9902 1.83
84.0029 C4H4S+ 1 84.0028 1.52
84.0319 C3H4N2O+ 1 84.0318 1.14
84.0444 C4H6NO+ 1 84.0444 0.35
84.0557 C3H6N3+ 1 84.0556 1.27
84.9856 C2HN2S+ 1 84.9855 1.47
85.0107 C4H5S+ 1 85.0106 0.15
86.0059 C3H4NS+ 1 86.0059 0.16
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 0.21
92.0369 C5H4N2+ 1 92.0369 0.44
92.0496 C6H6N+ 1 92.0495 1.03
93.0449 C5H5N2+ 1 93.0447 2.1
94.9951 C5H3S+ 1 94.995 1.29
95.0367 C5H5NO+ 1 95.0366 1.31
95.0605 C5H7N2+ 1 95.0604 1.21
95.9904 C4H2NS+ 1 95.9902 1.7
96.0445 C5H6NO+ 1 96.0444 1.14
97.0108 C5H5S+ 1 97.0106 1.37
97.0398 C4H5N2O+ 1 97.0396 1.24
105.0448 C6H5N2+ 1 105.0447 0.72
106.0527 C6H6N2+ 1 106.0525 1.32
107.0605 C6H7N2+ 1 107.0604 0.98
110.0059 C5H4NS+ 1 110.0059 0.39
111.0317 C5H5NO2+ 1 111.0315 1.89
112.0218 C5H6NS+ 1 112.0215 1.9
118.0524 C7H6N2+ 1 118.0525 -1.61
119.0605 C7H7N2+ 1 119.0604 0.88
122.0063 C6H4NS+ 2 122.0059 2.98
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
50.0152 150261.3 334
51.023 269828.2 599
52.0183 122343.8 271
52.0308 46867.9 104
53.0023 91202.7 202
53.0387 359436.3 798
53.9976 38498.1 85
54.0339 147833.6 328
55.0292 395454 879
56.0132 17261.9 38
56.0369 5402.3 12
56.0495 29910.1 66
56.9794 159412.8 354
57.0448 61479.7 136
57.9747 150600.5 334
57.9872 437355.1 972
58.9825 113963.4 253
58.9951 449412.8 999
59.9665 181945.8 404
59.9903 192421.1 427
62.0152 20160.7 44
63.023 86045.9 191
63.9437 56387 125
64.0182 69806.8 155
64.0308 6888.2 15
65.0261 20147.3 44
65.0386 94802.5 210
66.0339 183367.4 407
66.0465 10004.7 22
67.0291 72996.1 162
67.0417 60195.9 133
68.037 40682.7 90
68.0496 50328.8 111
68.9794 246811.3 548
69.0448 197484.5 438
69.9746 167190.9 371
69.9872 24971.5 55
70.9825 64410.6 143
70.9951 179654.7 399
71.9903 66031.7 146
72.0029 23957.4 53
72.9981 126225.8 280
74.0059 8180.4 18
76.0182 19995.2 44
78.0339 135050.5 300
79.0417 37422.1 83
80.0495 305806.2 679
81.0448 118561.6 263
81.9873 15864.1 35
82.0526 59128.9 131
82.995 22294.7 49
83.024 26775.4 59
83.9904 32369.5 71
84.0029 18658.4 41
84.0319 93889.2 208
84.0444 6446.8 14
84.0557 6520.8 14
84.9856 15821.4 35
85.0107 42122.8 93
86.0059 60423.3 134
90.0339 4639.9 10
91.0417 7522.6 16
92.0369 9951.3 22
92.0496 16038.4 35
93.0449 96884.7 215
94.9951 23957.7 53
95.0367 7421.8 16
95.0605 23634.2 52
95.9904 6279.7 13
96.0445 114764 255
97.0108 55887.2 124
97.0398 5188.8 11
105.0448 56827.2 126
106.0527 65271.7 145
107.0605 152735.2 339
110.0059 30913.9 68
111.0317 6608.1 14
112.0218 8101.8 18
118.0524 4616.8 10
119.0605 63492.6 141
122.0063 7696.9 17
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