ACCESSION: MSBNK-Eawag-EQ366352
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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$CHROMATOGRAPHY: RETENTION_TIME 4.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 321.0411
MS$FOCUSED_ION: PRECURSOR_M/Z 453.0227
MS$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: splash10-014i-6910000000-e772237a5c0dfd4068ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9803 C2HS- 1 56.9804 -1.84
57.9757 CNS- 1 57.9757 0.97
69.0208 CHN4- 1 69.0207 1.89
80.0256 C3H2N3- 1 80.0254 2.87
96.9994 C4H3NS- 1 96.9992 2.28
97.0119 C5H5S- 1 97.0117 1.81
98.0072 C4H4NS- 1 98.007 1.7
98.0361 C3H4N3O- 1 98.036 1.58
105.046 C6H5N2- 1 105.0458 2.17
108.0318 C3H2N5- 1 108.0316 2.42
109.0156 C3HN4O- 2 109.0156 0.33
110.0122 C4H2N2O2- 1 110.0122 0.4
112.0229 C5H6NS- 1 112.0226 2.11
117.046 C7H5N2- 2 117.0458 1.95
122.0071 C6H4NS- 2 122.007 1.12
123.0151 C6H5NS- 2 123.0148 2.53
124.0228 C6H6NS- 1 124.0226 0.94
126.0422 C3H4N5O- 2 126.0421 0.21
127.0085 C3H3N4S- 1 127.0084 0.94
127.0261 C3H3N4O2- 2 127.0261 -0.15
130.9744 C3H3N2S2- 1 130.9743 0.81
133.0409 C7H5N2O- 2 133.0407 1.46
136.0104 C6H4N2S- 2 136.0101 2.37
136.0228 C7H6NS- 2 136.0226 1
137.0181 C6H5N2S- 2 137.0179 1.37
140.018 C6H6NOS- 1 140.0176 3.51
140.9892 C5H3NO2S- 1 140.989 1.29
143.0035 C3H3N4OS- 2 143.0033 1.71
150.002 C7H4NOS- 2 150.0019 0.74
156.0127 C6H6NO2S- 1 156.0125 1.58
165.013 C7H5N2OS- 2 165.0128 1.17
167.0287 C7H7N2OS- 2 167.0285 1.33
168.0127 C7H6NO2S- 2 168.0125 1.17
173.036 C2H5N8S- 2 173.0363 -1.66
174.0437 C9H6N2O2- 3 174.0435 1
178.0449 C8H8N3S- 2 178.0444 2.52
184.0299 C5H6N5OS- 1 184.0299 -0.02
207.0236 C9H7N2O2S- 3 207.0234 1.25
209.9807 CH10N2O4S3- 3 209.9808 -0.47
234.0457 C9H8N5OS- 3 234.0455 1.01
243.0643 C10H7N6O2- 2 243.0636 2.73
251.0133 C10H7N2O4S- 2 251.0132 0.31
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.9803 347.4 3
57.9757 14360.8 153
69.0208 93200.8 999
80.0256 346.3 3
96.9994 379.2 4
97.0119 1421.9 15
98.0072 415.7 4
98.0361 3493.9 37
105.046 592.1 6
108.0318 786.3 8
109.0156 2740 29
110.0122 520.7 5
112.0229 2053.2 22
117.046 1768.6 18
122.0071 2083.3 22
123.0151 709.5 7
124.0228 2418.4 25
126.0422 388.1 4
127.0085 2746.8 29
127.0261 754.8 8
130.9744 32862.5 352
133.0409 2864.4 30
136.0104 1546.2 16
136.0228 656 7
137.0181 6438.1 69
140.018 536.8 5
140.9892 2237.9 23
143.0035 5229.4 56
150.002 1787.8 19
156.0127 2198.1 23
165.013 3667.7 39
167.0287 56139.7 601
168.0127 4122 44
173.036 657.9 7
174.0437 10349.9 110
178.0449 445.9 4
184.0299 3604.4 38
207.0236 16624.4 178
209.9807 1264.5 13
234.0457 1428.1 15
243.0643 481.3 5
251.0133 2559.2 27
//
