ACCESSION: MSBNK-Eawag-EQ366353
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-9600000000-78791d17432e111778c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9805 C2HS- 1 56.9804 1.32
57.9757 CNS- 1 57.9757 0.97
60.9754 CHOS- 1 60.9754 1
65.0146 C3HN2- 1 65.0145 0.74
69.0208 CHN4- 1 69.0207 1.89
80.0256 C3H2N3- 1 80.0254 2.62
89.9478 CNS2- 1 89.9478 0.62
96.9992 C4H3NS- 1 96.9992 0.22
97.0118 C5H5S- 1 97.0117 0.36
98.0072 C4H4NS- 1 98.007 2.51
98.0361 C3H4N3O- 1 98.036 1.07
104.038 C6H4N2- 1 104.038 0.51
105.0461 C6H5N2- 1 105.0458 2.84
109.0043 C4HN2O2- 1 109.0044 -0.28
109.0158 C3HN4O- 1 109.0156 1.89
110.0071 C5H4NS- 1 110.007 0.97
110.0124 C4H2N2O2- 1 110.0122 2.4
112.0229 C5H6NS- 1 112.0226 1.84
117.0459 C7H5N2- 1 117.0458 0.41
122.0072 C6H4NS- 2 122.007 2.02
123.015 C6H5NS- 2 123.0148 1.72
124.0227 C6H6NS- 1 124.0226 0.61
130.9744 C3H3N2S2- 1 130.9743 0.81
133.0409 C7H5N2O- 2 133.0407 1.23
136.0102 C6H4N2S- 2 136.0101 0.9
136.0227 C7H6NS- 2 136.0226 0.12
137.018 C6H5N2S- 2 137.0179 0.86
140.0177 C6H6NOS- 1 140.0176 1.08
140.9892 C5H3NO2S- 1 140.989 1.72
143.0032 C3H3N4OS- 2 143.0033 -1.09
144.057 C8H6N3- 2 144.0567 1.66
148.0103 C7H4N2S- 2 148.0101 1.77
151.0339 C7H7N2S- 2 151.0335 2.03
163.0339 C2H13NO3S2- 4 163.0342 -1.86
165.013 C7H5N2OS- 2 165.0128 0.99
167.0287 C7H7N2OS- 2 167.0285 1.27
168.0127 C7H6NO2S- 2 168.0125 1.41
173.0361 C2H5N8S- 2 173.0363 -1.31
174.0436 C9H6N2O2- 3 174.0435 0.65
179.0288 C8H7N2OS- 3 179.0285 1.63
207.0236 C9H7N2O2S- 3 207.0234 1.1
209.9808 CH10N2O4S3- 3 209.9808 -0.18
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
56.9805 446.1 4
57.9757 40520 394
60.9754 673.3 6
65.0146 402.5 3
69.0208 102492.4 999
80.0256 444.6 4
89.9478 2403.9 23
96.9992 1674.2 16
97.0118 2941.9 28
98.0072 720.8 7
98.0361 2669.9 26
104.038 3063.1 29
105.0461 531.2 5
109.0043 2724.6 26
109.0158 1594 15
110.0071 782.8 7
110.0124 1465.2 14
112.0229 746.5 7
117.0459 2768.5 26
122.0072 3339.9 32
123.015 3105.8 30
124.0227 4864.2 47
130.9744 35605.6 347
133.0409 7354.7 71
136.0102 1915.4 18
136.0227 1421.9 13
137.018 7891 76
140.0177 1487.4 14
140.9892 3567.6 34
143.0032 1214.3 11
144.057 472 4
148.0103 497.1 4
151.0339 459.3 4
163.0339 1433.3 13
165.013 2617.3 25
167.0287 14256.3 138
168.0127 1524.8 14
173.0361 528 5
174.0436 9657.2 94
179.0288 1551.1 15
207.0236 1520.1 14
209.9808 384.3 3
//
