ACCESSION: MSBNK-Eawag-EQ301406
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-066r-8900000000-23ee81b99fe3f1d2dfe8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.87
57.9872 C2H2S+ 1 57.9872 0.65
58.995 C2H3S+ 1 58.995 0.72
59.9665 COS+ 1 59.9664 1.38
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 0.28
68.0495 C4H6N+ 1 68.0495 -0.23
69.0334 C4H5O+ 1 69.0335 -1.18
69.0447 C3H5N2+ 1 69.0447 -0.5
70.0287 C3H4NO+ 1 70.0287 -0.43
70.0651 C4H8N+ 1 70.0651 -0.08
72.9981 C2H3NS+ 1 72.9981 -0.02
74.0059 C2H4NS+ 1 74.0059 0.18
77.0384 C6H5+ 1 77.0386 -1.64
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.57
82.0651 C5H8N+ 1 82.0651 -0.19
85.0107 C4H5S+ 1 85.0106 0.15
86.0059 C3H4NS+ 1 86.0059 -0.08
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.09
91.0542 C7H7+ 1 91.0542 -0.18
95.0491 C6H7O+ 1 95.0491 0.09
95.0604 C5H7N2+ 1 95.0604 0.06
97.0106 C5H5S+ 1 97.0106 -0.39
97.0284 C5H5O2+ 1 97.0284 -0.27
99.0263 C5H7S+ 1 99.0263 -0.08
99.9852 C3H2NOS+ 1 99.9852 0.29
103.0543 C8H7+ 1 103.0542 0.32
104.0493 C7H6N+ 1 104.0495 -1.59
105.0336 C7H5O+ 1 105.0335 1.23
105.0446 C6H5N2+ 1 105.0447 -1.09
106.0651 C7H8N+ 1 106.0651 0.14
107.0491 C7H7O+ 1 107.0491 -0.01
107.0603 C6H7N2+ 1 107.0604 -0.23
108.0445 C6H6NO+ 1 108.0444 0.74
108.0569 C7H8O+ 1 108.057 -0.89
109.0761 C6H9N2+ 1 109.076 0.6
112.0215 C5H6NS+ 1 112.0215 -0.06
114.0008 C4H4NOS+ 1 114.0008 -0.27
115.0542 C9H7+ 1 115.0542 0.03
116.0493 C8H6N+ 2 116.0495 -1.94
116.0529 C5H10NS+ 1 116.0528 0.11
117.0573 C8H7N+ 1 117.0573 -0.35
118.0413 C8H6O+ 1 118.0413 -0.48
118.0651 C8H8N+ 2 118.0651 -0.56
119.0491 C8H7O+ 1 119.0491 -0.09
121.0106 C7H5S+ 1 121.0106 -0.56
123.0263 C7H7S+ 1 123.0263 -0.39
126.0372 C6H8NS+ 1 126.0372 -0.21
128.0495 C9H6N+ 2 128.0495 -0.2
130.0652 C9H8N+ 1 130.0651 0.65
131.0493 C9H7O+ 1 131.0491 1.29
131.0729 C9H9N+ 2 131.073 -0.01
132.0448 C8H6NO+ 1 132.0444 2.8
135.0262 C8H7S+ 1 135.0263 -0.72
137.042 C8H9S+ 1 137.0419 0.75
146.0601 C9H8NO+ 2 146.06 0.34
147.0264 C9H7S+ 1 147.0263 0.36
150.037 C8H8NS+ 1 150.0372 -1.58
158.0271 C6H8NO2S+ 1 158.027 0.22
159.0676 C10H9NO+ 2 159.0679 -1.48
162.0371 C9H8NS+ 1 162.0372 -0.6
164.0527 C9H10NS+ 1 164.0528 -1.14
167.073 C12H9N+ 3 167.073 0.3
173.0296 C10H7NS+ 1 173.0294 1.38
174.0373 C10H8NS+ 1 174.0372 0.82
174.0552 C10H8NO2+ 1 174.055 1.64
180.0805 C13H10N+ 2 180.0808 -1.7
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0023 96362.4 3
57.9872 47493.3 1
58.995 1324740.5 51
59.9665 77530.2 3
65.0386 415460.7 16
66.0464 654267.7 25
68.0495 19642373.5 760
69.0334 196102 7
69.0447 99348.1 3
70.0287 131177.9 5
70.0651 403656 15
72.9981 821693.5 31
74.0059 1313571.7 50
77.0384 100621.1 3
79.0542 16932707.1 655
80.0494 270554.7 10
82.0651 345750.5 13
85.0107 564851.8 21
86.0059 4194748.8 162
89.0386 324504.5 12
90.0464 1668194.2 64
91.0542 10902139.5 422
95.0491 1043064.3 40
95.0604 96363 3
97.0106 77888.3 3
97.0284 85734.4 3
99.0263 55889.9 2
99.9852 91003.2 3
103.0543 1451434.6 56
104.0493 251913.8 9
105.0336 97817.7 3
105.0446 332634.5 12
106.0651 25789515 999
107.0491 54157.6 2
107.0603 68409.3 2
108.0445 87538 3
108.0569 54055.9 2
109.0761 172640.7 6
112.0215 911794.6 35
114.0008 3404187.4 131
115.0542 322410.4 12
116.0493 85616.1 3
116.0529 51412.8 1
117.0573 4191587.1 162
118.0413 3062736.9 118
118.0651 9039639.2 350
119.0491 662513.1 25
121.0106 1382343.4 53
123.0263 1418256 54
126.0372 63682.1 2
128.0495 854747.4 33
130.0652 985721.6 38
131.0493 51501.8 1
131.0729 108172.8 4
132.0448 46154 1
135.0262 218820.6 8
137.042 290495.4 11
146.0601 2229908.9 86
147.0264 972492.5 37
150.037 185074.9 7
158.0271 2625373.9 101
159.0676 60433 2
162.0371 537071.9 20
164.0527 53457.8 2
167.073 103952.5 4
173.0296 340729.3 13
174.0373 365751.3 14
174.0552 95720.6 3
180.0805 70804.5 2
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