ACCESSION: MSBNK-Eawag-EQ301405
RECORD_TITLE: Cefalexin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0aor-4900000000-0932d5b6702f3de6c389
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 3
57.9872 C2H2S+ 1 57.9872 0.82
58.995 C2H3S+ 1 58.995 0.89
59.9666 COS+ 1 59.9664 2.72
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 0.28
68.0495 C4H6N+ 1 68.0495 -0.23
69.0335 C4H5O+ 1 69.0335 0.42
70.0288 C3H4NO+ 1 70.0287 0.14
70.0651 C4H8N+ 1 70.0651 -0.08
72.9981 C2H3NS+ 1 72.9981 -0.16
74.0059 C2H4NS+ 1 74.0059 -0.22
77.0383 C6H5+ 1 77.0386 -3.07
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -1.19
82.065 C5H8N+ 1 82.0651 -1.04
85.0106 C4H5S+ 1 85.0106 -0.21
86.0059 C3H4NS+ 1 86.0059 0.04
89.0385 C7H5+ 1 89.0386 -0.64
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.18
94.0651 C6H8N+ 1 94.0651 -0.06
95.0491 C6H7O+ 1 95.0491 -0.64
95.0603 C5H7N2+ 1 95.0604 -0.79
97.0107 C5H5S+ 1 97.0106 0.23
97.0284 C5H5O2+ 1 97.0284 0.04
99.0263 C5H7S+ 1 99.0263 -0.28
99.9851 C3H2NOS+ 1 99.9852 -0.51
103.0543 C8H7+ 1 103.0542 0.61
105.0446 C6H5N2+ 1 105.0447 -1.09
106.0651 C7H8N+ 1 106.0651 0.14
107.0492 C7H7O+ 1 107.0491 0.36
108.0444 C6H6NO+ 1 108.0444 0
108.0571 C7H8O+ 1 108.057 0.87
112.0215 C5H6NS+ 1 112.0215 -0.33
114.0008 C4H4NOS+ 1 114.0008 -0.19
115.0542 C9H7+ 1 115.0542 0.12
116.0494 C8H6N+ 2 116.0495 -0.82
117.0573 C8H7N+ 1 117.0573 -0.26
118.0413 C8H6O+ 1 118.0413 -0.31
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 1 119.0491 -0.35
121.0106 C7H5S+ 1 121.0106 -0.15
123.0262 C7H7S+ 1 123.0263 -0.79
124.0217 C6H6NS+ 1 124.0215 1.16
126.0373 C6H8NS+ 1 126.0372 0.58
126.055 C6H8NO2+ 1 126.055 0.75
128.0495 C9H6N+ 2 128.0495 0.5
130.0652 C9H8N+ 1 130.0651 0.65
131.0492 C9H7O+ 1 131.0491 0.52
131.0731 C9H9N+ 1 131.073 1.52
132.0809 C9H10N+ 1 132.0808 0.79
134.06 C8H8NO+ 2 134.06 -0.3
135.0263 C8H7S+ 1 135.0263 -0.35
137.042 C8H9S+ 1 137.0419 0.09
139.0325 C6H7N2S+ 1 139.0324 0.39
140.016 C6H6NOS+ 1 140.0165 -3.08
141.0481 C6H9N2S+ 1 141.0481 0.1
146.0601 C9H8NO+ 2 146.06 0.27
147.0263 C9H7S+ 1 147.0263 -0.12
150.0374 C8H8NS+ 1 150.0372 1.02
158.0271 C6H8NO2S+ 1 158.027 0.22
159.0679 C10H9NO+ 3 159.0679 0.53
162.0373 C9H8NS+ 1 162.0372 0.33
164.0527 C9H10NS+ 1 164.0528 -0.96
167.0732 C12H9N+ 2 167.073 1.61
173.0297 C10H7NS+ 1 173.0294 1.67
174.0374 C10H8NS+ 1 174.0372 1.17
174.055 C10H8NO2+ 2 174.055 0.49
178.0322 C9H8NOS+ 1 178.0321 0.39
180.0809 C13H10N+ 3 180.0808 0.75
181.089 C13H11N+ 2 181.0886 2.37
183.0917 C12H11N2+ 2 183.0917 -0.03
185.1082 C12H13N2+ 1 185.1073 4.57
190.0326 C10H8NOS+ 1 190.0321 2.73
191.0398 C10H9NOS+ 1 191.0399 -0.77
196.0762 C7H16O4S+ 2 196.0764 -0.72
229.0802 C13H13N2S+ 1 229.0794 3.47
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
53.0023 47734.6 1
57.9872 87233.1 2
58.995 771403.4 18
59.9666 82608.2 1
65.0386 238866.6 5
66.0464 110428.2 2
68.0495 24843744.2 581
69.0335 82644.2 1
70.0288 190277.7 4
70.0651 625754.5 14
72.9981 1613763.7 37
74.0059 1616591.1 37
77.0383 88890.3 2
79.0542 12337346.8 288
80.0494 165478.8 3
82.065 418545.2 9
85.0106 361223.4 8
86.0059 3133623.6 73
89.0385 100159.4 2
90.0464 783875.9 18
91.0542 9538215.4 223
94.0651 81781.1 1
95.0491 605405.5 14
95.0603 86656.8 2
97.0107 108968 2
97.0284 215094.6 5
99.0263 89155.6 2
99.9851 83100.3 1
103.0543 1240280.9 29
105.0446 90116.1 2
106.0651 42690049.9 999
107.0492 50142.4 1
108.0444 79163.4 1
108.0571 52439.3 1
112.0215 2115070.1 49
114.0008 7070625.5 165
115.0542 377077.2 8
116.0494 72240.8 1
117.0573 3400655.6 79
118.0413 4373503.9 102
118.0651 15075579.3 352
119.0491 1379190.9 32
121.0106 1465790.7 34
123.0262 1676269.9 39
124.0217 88099.6 2
126.0373 270249.1 6
126.055 54617.1 1
128.0495 589712.7 13
130.0652 1262787.8 29
131.0492 221163.5 5
131.0731 117776.3 2
132.0809 91155.2 2
134.06 271667.6 6
135.0263 524423.6 12
137.042 636514.9 14
139.0325 213958.7 5
140.016 48404 1
141.0481 200477.6 4
146.0601 3834752.3 89
147.0263 1586200.5 37
150.0374 481066.1 11
158.0271 10174543.3 238
159.0679 81595 1
162.0373 1106688.8 25
164.0527 583831.3 13
167.0732 46200.1 1
173.0297 187405.5 4
174.0374 631597.6 14
174.055 638057.4 14
178.0322 104553 2
180.0809 99656.1 2
181.089 59514.3 1
183.0917 77272.4 1
185.1082 53124 1
190.0326 67090.8 1
191.0398 47631.3 1
196.0762 177826 4
229.0802 60143.5 1
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