ACCESSION: MSBNK-Eawag-EQ366354
RECORD_TITLE: Cefazolin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-066r-9300000000-5e648abf53de7cd2567b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.9804 C2HS- 1 56.9804 -0.08
57.9758 CNS- 1 57.9757 1.32
60.9755 CHOS- 1 60.9754 1.82
65.0146 C3HN2- 1 65.0145 1.21
67.0303 C3H3N2- 1 67.0302 1.77
69.0208 CHN4- 1 69.0207 1.89
80.0256 C3H2N3- 1 80.0254 1.99
83.9914 C3H2NS- 1 83.9913 0.31
89.948 CNS2- 1 89.9478 2.06
96.9992 C4H3NS- 1 96.9992 0.74
97.0118 C5H5S- 1 97.0117 0.57
98.0072 C4H4NS- 1 98.007 1.7
98.0361 C3H4N3O- 1 98.036 1.48
104.0381 C6H4N2- 1 104.038 0.99
105.0458 C6H5N2- 1 105.0458 -0.4
109.0045 C4HN2O2- 1 109.0044 1.64
110.0073 C5H4NS- 1 110.007 2.42
110.0123 C4H2N2O2- 1 110.0122 1.49
112.0229 C5H6NS- 1 112.0226 2.47
117.0462 C7H5N2- 2 117.0458 2.98
122.0073 C6H4NS- 2 122.007 2.51
123.0151 C6H5NS- 2 123.0148 1.88
124.0228 C6H6NS- 1 124.0226 1.26
130.9745 C3H3N2S2- 1 130.9743 1.27
133.0409 C7H5N2O- 2 133.0407 1.46
136.0102 C6H4N2S- 2 136.0101 0.83
137.0181 C6H5N2S- 2 137.0179 1.59
140.0179 C6H6NOS- 1 140.0176 2.73
140.9892 C5H3NO2S- 1 140.989 1.22
148.0104 C7H4N2S- 2 148.0101 2.25
165.0129 C7H5N2OS- 2 165.0128 0.38
167.0286 C7H7N2OS- 2 167.0285 0.79
174.0433 C9H6N2O2- 3 174.0435 -0.9
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.9804 801.2 9
57.9758 61429.9 738
60.9755 4181.7 50
65.0146 350.2 4
67.0303 370.6 4
69.0208 83084.5 999
80.0256 726.6 8
83.9914 350.1 4
89.948 2115.2 25
96.9992 1987.8 23
97.0118 3602.2 43
98.0072 754.6 9
98.0361 1479.6 17
104.0381 6004.8 72
105.0458 627.4 7
109.0045 3192.1 38
110.0073 1331.3 16
110.0123 534.2 6
112.0229 436.5 5
117.0462 1630.4 19
122.0073 2221.1 26
123.0151 1355.1 16
124.0228 2774 33
130.9745 14978.1 180
133.0409 8707.8 104
136.0102 1524.3 18
137.0181 5808 69
140.0179 596.3 7
140.9892 371.9 4
148.0104 605.1 7
165.0129 510.5 6
167.0286 2038.8 24
174.0433 1396.5 16
//
