ACCESSION: MSBNK-Eawag-EQ301403
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3014
CH$NAME: Cefalexin
CH$NAME: 7-[(2-amino-1-oxo-2-phenylethyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H17N3O4S
CH$EXACT_MASS: 347.09398
CH$SMILES: CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=CC=C3)N)SC1)C(=O)O
CH$IUPAC: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
CH$LINK: CAS
105879-42-3
CH$LINK: PUBCHEM
CID:5251862
CH$LINK: INCHIKEY
ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2565
CH$LINK: COMPTOX
DTXSID20274382
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 348.1015
MS$FOCUSED_ION: PRECURSOR_M/Z 348.1013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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-1900000000-b92c4c58517408263074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.55
62.0059 CH4NS+ 1 62.0059 0.7
68.0495 C4H6N+ 1 68.0495 -0.08
69.0335 C4H5O+ 1 69.0335 0.13
70.0288 C3H4NO+ 1 70.0287 1.28
70.0651 C4H8N+ 1 70.0651 -0.51
72.9981 C2H3NS+ 1 72.9981 -0.16
74.0059 C2H4NS+ 1 74.0059 -0.22
79.0542 C6H7+ 1 79.0542 0.17
82.0651 C5H8N+ 1 82.0651 -0.68
85.0108 C4H5S+ 1 85.0106 1.44
86.0059 C3H4NS+ 1 86.0059 -0.08
91.0542 C7H7+ 1 91.0542 -0.07
95.0492 C6H7O+ 1 95.0491 0.93
97.0103 C5H5S+ 1 97.0106 -3.48
97.0285 C5H5O2+ 1 97.0284 0.66
98.0601 C5H8NO+ 1 98.06 0.3
103.0541 C8H7+ 2 103.0542 -1.33
104.0491 C7H6N+ 1 104.0495 -3.23
105.0336 C7H5O+ 1 105.0335 0.94
106.0651 C7H8N+ 1 106.0651 0.14
109.0759 C6H9N2+ 1 109.076 -0.78
112.0216 C5H6NS+ 1 112.0215 0.12
114.0008 C4H4NOS+ 1 114.0008 -0.19
114.0549 C5H8NO2+ 1 114.055 -0.22
115.0542 C9H7+ 1 115.0542 -0.14
116.0529 C5H10NS+ 1 116.0528 0.11
117.0573 C8H7N+ 1 117.0573 -0.18
118.0413 C8H6O+ 1 118.0413 -0.48
118.0651 C8H8N+ 1 118.0651 -0.3
119.0492 C8H7O+ 1 119.0491 0.16
121.0106 C7H5S+ 1 121.0106 -0.72
123.0262 C7H7S+ 1 123.0263 -1.12
126.0372 C6H8NS+ 1 126.0372 -0.29
126.055 C6H8NO2+ 1 126.055 0.67
128.0496 C9H6N+ 2 128.0495 0.66
130.0652 C9H8N+ 1 130.0651 0.57
131.0491 C9H7O+ 2 131.0491 -0.39
131.073 C9H9N+ 1 131.073 0.68
132.0808 C9H10N+ 1 132.0808 0.18
133.0763 C8H9N2+ 1 133.076 2.07
134.06 C8H8NO+ 2 134.06 -0.08
135.0263 C8H7S+ 1 135.0263 0.09
137.042 C8H9S+ 1 137.0419 0.75
139.0324 C6H7N2S+ 1 139.0324 -0.04
139.0504 C6H7N2O2+ 1 139.0502 1.12
140.0163 C6H6NOS+ 1 140.0165 -1.44
140.0342 C6H6NO3+ 1 140.0342 -0.5
141.0481 C6H9N2S+ 1 141.0481 -0.25
146.0601 C9H8NO+ 2 146.06 0.48
147.0264 C9H7S+ 1 147.0263 0.49
150.0373 C8H8NS+ 1 150.0372 0.49
151.0212 C8H7OS+ 1 151.0212 -0.08
158.0271 C6H8NO2S+ 1 158.027 0.28
159.0681 C10H9NO+ 2 159.0679 1.41
160.0311 C13H4+ 1 160.0308 2.3
160.0425 C6H10NO2S+ 1 160.0427 -0.97
161.071 C9H9N2O+ 2 161.0709 0.5
162.0372 C9H8NS+ 1 162.0372 0.02
164.0529 C9H10NS+ 1 164.0528 0.02
167.0272 C7H7N2OS+ 1 167.0274 -0.78
170.0965 C12H12N+ 3 170.0964 0.44
174.055 C10H8NO2+ 2 174.055 0.09
178.0321 C9H8NOS+ 1 178.0321 -0.01
185.0381 C7H9N2O2S+ 2 185.0379 0.84
185.1072 C12H13N2+ 1 185.1073 -0.89
186.0457 C7H10N2O2S+ 2 186.0457 -0.11
187.0539 C7H11N2O2S+ 2 187.0536 1.63
190.0322 C10H8NOS+ 1 190.0321 0.52
191.0399 C10H9NOS+ 1 191.0399 0.02
192.0478 C10H10NOS+ 1 192.0478 -0.06
196.0765 C7H16O4S+ 2 196.0764 0.71
211.0865 C13H11N2O+ 2 211.0866 -0.52
214.0686 C13H12NS+ 1 214.0685 0.58
214.086 C13H12NO2+ 2 214.0863 -1.33
218.0272 C11H8NO2S+ 1 218.027 0.89
229.0802 C13H13N2S+ 1 229.0794 3.42
229.0964 C13H13N2O2+ 1 229.0972 -3.38
257.074 C14H13N2OS+ 1 257.0743 -1.29
287.0852 C15H15N2O2S+ 1 287.0849 1.13
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
58.995 108790.1 2
62.0059 57885.6 1
68.0495 12767165.7 271
69.0335 63792.9 1
70.0288 55449.1 1
70.0651 730257.2 15
72.9981 1183432.5 25
74.0059 1519136.8 32
79.0542 3139475.7 66
82.0651 558280.1 11
85.0108 87027.2 1
86.0059 774632.8 16
91.0542 4575524.8 97
95.0492 118011.2 2
97.0103 49884.7 1
97.0285 61310.6 1
98.0601 63370.2 1
103.0541 368236.8 7
104.0491 55709.8 1
105.0336 66971.8 1
106.0651 47016675.3 999
109.0759 64303.2 1
112.0216 2046562.7 43
114.0008 8937737.9 189
114.0549 543694.9 11
115.0542 69315.9 1
116.0529 186219 3
117.0573 827276.4 17
118.0413 2455015.6 52
118.0651 11956711.5 254
119.0492 2017874.7 42
121.0106 585574.9 12
123.0262 800764.8 17
126.0372 291851.1 6
126.055 288312.5 6
128.0496 67319.2 1
130.0652 570768.8 12
131.0491 213308.5 4
131.073 59186.2 1
132.0808 207207.4 4
133.0763 414349.4 8
134.06 412493.8 8
135.0263 113268.9 2
137.042 299859.4 6
139.0324 257585.2 5
139.0504 55532.1 1
140.0163 310222.7 6
140.0342 615565.7 13
141.0481 330255.7 7
146.0601 4024150.7 85
147.0264 933948.7 19
150.0373 1428832.7 30
151.0212 53653.7 1
158.0271 43328690.1 920
159.0681 70393.9 1
160.0311 74345.7 1
160.0425 262731.6 5
161.071 80825.6 1
162.0372 1273242.2 27
164.0529 2963361.8 62
167.0272 133828 2
170.0965 77776.9 1
174.055 12342430.4 262
178.0321 760951.7 16
185.0381 174055.3 3
185.1072 64658.7 1
186.0457 602854.5 12
187.0539 223451.5 4
190.0322 608856.3 12
191.0399 812004.6 17
192.0478 1649427.7 35
196.0765 71501.4 1
211.0865 58940.7 1
214.0686 247265 5
214.086 97483.2 2
218.0272 197357.4 4
229.0802 348952.3 7
229.0964 60146.6 1
257.074 83712 1
287.0852 69710.3 1
//
