ACCESSION: MSBNK-Eawag-EQ366308
RECORD_TITLE: Cefazolin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 4.5 min
AC$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: splash10-0aor-9100000000-721da3741f0321532ee3
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 1.43
52.0308 C4H4+ 1 52.0308 1.32
53.0023 C3HO+ 1 53.0022 1.87
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.85
54.0339 C3H4N+ 1 54.0338 1.38
55.0292 C2H3N2+ 1 55.0291 1.37
56.0131 C2H2NO+ 1 56.0131 0.36
56.0495 C3H6N+ 1 56.0495 1.15
56.9794 C2HS+ 1 56.9793 1.1
57.0448 C2H5N2+ 1 57.0447 0.97
57.9747 CNS+ 1 57.9746 1.27
57.9872 C2H2S+ 1 57.9872 1.16
58.9825 CHNS+ 1 58.9824 1.33
58.9951 C2H3S+ 1 58.995 1.06
59.9665 COS+ 1 59.9664 1.05
59.9903 CH2NS+ 1 59.9902 1.23
62.0059 CH4NS+ 1 62.0059 0.86
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 1.17
63.9436 S2+ 1 63.9436 -0.21
64.0182 C4H2N+ 1 64.0182 1.01
64.0308 C5H4+ 1 64.0308 0.13
65.0259 C4H3N+ 1 65.026 -0.78
65.0386 C5H5+ 1 65.0386 0.98
66.0339 C4H4N+ 1 66.0338 1.13
66.0464 C5H6+ 1 66.0464 -0.78
67.0291 C3H3N2+ 1 67.0291 0.98
67.0417 C4H5N+ 1 67.0417 1.04
68.0369 C3H4N2+ 1 68.0369 0.15
68.0495 C4H6N+ 1 68.0495 0.95
68.9794 C3HS+ 1 68.9793 0.76
69.0448 C3H5N2+ 1 69.0447 0.8
69.9747 C2NS+ 1 69.9746 0.91
69.9872 C3H2S+ 1 69.9872 0.96
70.0287 C3H4NO+ 1 70.0287 -0.15
70.9825 C2HNS+ 1 70.9824 0.54
70.9951 C3H3S+ 1 70.995 0.88
71.9903 C2H2NS+ 1 71.9902 0.6
72.0029 C3H4S+ 1 72.0028 0.52
72.9981 C2H3NS+ 1 72.9981 0.94
73.0106 C3H5S+ 1 73.0106 -0.1
74.0059 C2H4NS+ 1 74.0059 0.32
76.0182 C5H2N+ 1 76.0182 -0.07
78.0339 C5H4N+ 1 78.0338 0.7
79.0291 C4H3N2+ 1 79.0291 0.32
79.0417 C5H5N+ 1 79.0417 0.12
80.0495 C5H6N+ 1 80.0495 0.68
81.0448 C4H5N2+ 1 81.0447 1.05
81.9873 C4H2S+ 1 81.9872 1.19
82.0526 C4H6N2+ 1 82.0525 0.74
82.9951 C4H3S+ 1 82.995 0.87
83.024 C3H3N2O+ 1 83.024 0.37
83.0477 C3H5N3+ 1 83.0478 -1.43
83.9904 C3H2NS+ 1 83.9902 1.83
84.0029 C4H4S+ 1 84.0028 0.8
84.0319 C3H4N2O+ 1 84.0318 1.26
84.0445 C4H6NO+ 1 84.0444 1.07
84.0557 C3H6N3+ 1 84.0556 1.03
84.9854 C2HN2S+ 1 84.9855 -0.77
85.0108 C4H5S+ 1 85.0106 1.2
86.006 C3H4NS+ 1 86.0059 0.74
90.0339 C6H4N+ 1 90.0338 0.6
91.0417 C6H5N+ 1 91.0417 1.09
91.9625 CH2NS2+ 1 91.9623 1.66
92.037 C5H4N2+ 1 92.0369 1.2
92.0495 C6H6N+ 1 92.0495 0.16
93.0449 C5H5N2+ 1 93.0447 1.46
93.0574 C6H7N+ 1 93.0573 1.18
94.9951 C5H3S+ 1 94.995 0.66
95.0368 C5H5NO+ 1 95.0366 2.26
95.0605 C5H7N2+ 1 95.0604 1.53
95.9903 C4H2NS+ 1 95.9902 0.04
96.0445 C5H6NO+ 1 96.0444 0.83
96.0556 C4H6N3+ 1 96.0556 -0.04
97.0108 C5H5S+ 1 97.0106 1.26
97.0397 C4H5N2O+ 1 97.0396 1.04
97.9935 C3H2N2S+ 1 97.9933 1.53
98.006 C4H4NS+ 1 98.0059 0.75
99.0012 C3H3N2S+ 1 99.0011 0.55
99.0138 C4H5NS+ 1 99.0137 1.09
100.009 C3H4N2S+ 1 100.009 0.49
100.0217 C4H6NS+ 1 100.0215 1.53
101.0167 C3H5N2S+ 1 101.0168 -0.65
105.0449 C6H5N2+ 1 105.0447 1.29
106.0527 C6H6N2+ 1 106.0525 1.04
107.0605 C6H7N2+ 1 107.0604 1.08
108.0682 C6H8N2+ 1 108.0682 -0.09
110.006 C5H4NS+ 1 110.0059 1.12
110.0601 C6H8NO+ 1 110.06 0.09
111.0316 C5H5NO2+ 1 111.0315 1.53
112.0216 C5H6NS+ 1 112.0215 0.3
112.0394 C5H6NO2+ 1 112.0393 0.49
117.0447 C7H5N2+ 1 117.0447 0.13
118.0528 C7H6N2+ 2 118.0525 1.95
119.0605 C7H7N2+ 1 119.0604 1.39
122.006 C6H4NS+ 2 122.0059 0.68
123.0136 C6H5NS+ 1 123.0137 -0.58
137.0168 C6H5N2S+ 2 137.0168 0.25
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
50.0152 88146.5 158
51.023 204142.8 366
52.0183 89795.7 161
52.0308 34193.1 61
53.0023 59596 106
53.0386 481130.7 863
53.9975 32878 58
54.0339 199010.3 356
55.0292 556944.7 999
56.0131 17131.6 30
56.0495 56359 101
56.9794 120936.4 216
57.0448 111498.5 199
57.9747 151699.4 272
57.9872 372443.8 668
58.9825 79140.7 141
58.9951 380040.6 681
59.9665 87978.8 157
59.9903 202690 363
62.0059 5656.4 10
62.0151 10358.8 18
63.023 78451.8 140
63.9436 33257.5 59
64.0182 52624.5 94
64.0308 19667.5 35
65.0259 21916.3 39
65.0386 155209 278
66.0339 384709.2 690
66.0464 22341.1 40
67.0291 80969.7 145
67.0417 111309.3 199
68.0369 54482.8 97
68.0495 144561.8 259
68.9794 217266.4 389
69.0448 258826.8 464
69.9747 138494 248
69.9872 43598.8 78
70.0287 8592.9 15
70.9825 64596.9 115
70.9951 264023.1 473
71.9903 97345 174
72.0029 44456.9 79
72.9981 229511 411
73.0106 17380.1 31
74.0059 37055.1 66
76.0182 9230.6 16
78.0339 203972.2 365
79.0291 6340.1 11
79.0417 61745.5 110
80.0495 522864.4 937
81.0448 168204 301
81.9873 22416.6 40
82.0526 153980 276
82.9951 34939.7 62
83.024 28537.9 51
83.0477 9468.7 16
83.9904 45749.4 82
84.0029 53217.9 95
84.0319 104588.4 187
84.0445 33915.8 60
84.0557 35851.2 64
84.9854 19991.8 35
85.0108 131747.5 236
86.006 108043.7 193
90.0339 26797.6 48
91.0417 47269.4 84
91.9625 8040.3 14
92.037 7622.1 13
92.0495 29119 52
93.0449 169091.6 303
93.0574 17193.5 30
94.9951 49873.5 89
95.0368 5248.3 9
95.0605 78035.3 139
95.9903 18317.1 32
96.0445 190030.1 340
96.0556 27696.5 49
97.0108 186529.1 334
97.0397 21906.7 39
97.9935 9445.9 16
98.006 22382.3 40
99.0012 39374.6 70
99.0138 60218.6 108
100.009 31193.4 55
100.0217 4720.2 8
101.0167 15868.9 28
105.0449 94939.5 170
106.0527 137007.7 245
107.0605 448242.8 804
108.0682 18590.6 33
110.006 68833.9 123
110.0601 8093.7 14
111.0316 6875.8 12
112.0216 26892.3 48
112.0394 18927.7 33
117.0447 5531.8 9
118.0528 10230.6 18
119.0605 247496.1 443
122.006 28278.1 50
123.0136 19007.1 34
137.0168 5677.5 10
//
