ACCESSION: MSBNK-Eawag-EQ306905
RECORD_TITLE: Cefaclor; 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 3069
CH$NAME: Cefaclor
CH$NAME: CEFACLOR
CH$NAME: (6R,7R)-7-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14ClN3O4S
CH$EXACT_MASS: 367.03935
CH$SMILES: O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
CH$IUPAC: InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
CH$LINK: CAS
53994-73-3
CH$LINK: CHEBI
3478
CH$LINK: KEGG
C06877
CH$LINK: PUBCHEM
CID:51039
CH$LINK: INCHIKEY
QYIYFLOTGYLRGG-GPCCPHFNSA-N
CH$LINK: CHEMSPIDER
46260
CH$LINK: COMPTOX
DTXSID3022748
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.0469
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0466
MS$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$SPLASH: splash10-066r-3900000000-5151a520059ba886f4cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.9873 C2H2S+ 1 57.9872 1.34
58.9951 C2H3S+ 1 58.995 1.06
60.984 C2H2Cl+ 1 60.984 0.92
63.0228 C5H3+ 1 63.0229 -1.21
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.59
68.0257 C4H4O+ 1 68.0257 0.79
70.0287 C3H4NO+ 1 70.0287 0
72.9981 C2H3NS+ 1 72.9981 0.53
74.0059 C2H4NS+ 1 74.0059 0.45
79.0543 C6H7+ 1 79.0542 0.42
86.0059 C3H4NS+ 1 86.0059 0.16
87.9949 C3H3ClN+ 1 87.9949 0.08
89.0386 C7H5+ 1 89.0386 -0.3
90.0105 C3H5ClN+ 1 90.0105 0.3
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.04
93.0447 C5H5N2+ 1 93.0447 0.06
94.0413 C6H6O+ 1 94.0413 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
98.006 C4H4NS+ 1 98.0059 0.65
99.9853 C3H2NOS+ 2 99.9852 1.09
100.0215 C4H6NS+ 1 100.0215 -0.37
102.0105 C4H5ClN+ 2 102.0105 -0.23
103.0543 C8H7+ 1 103.0542 1
104.0495 C7H6N+ 1 104.0495 0.71
104.9561 C3H2ClS+ 1 104.956 0.62
105.0449 C6H5N2+ 1 105.0447 1.29
106.0652 C7H8N+ 1 106.0651 0.32
107.0492 C7H7O+ 2 107.0491 0.27
108.0569 C7H8O+ 1 108.057 -0.52
110.006 C5H4NS+ 1 110.0059 1.03
114.0008 C4H4NOS+ 2 114.0008 0.34
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 0.38
117.0573 C8H7N+ 1 117.0573 0.17
118.0413 C8H6O+ 2 118.0413 0.2
118.0651 C8H8N+ 1 118.0651 -0.47
119.0491 C8H7O+ 2 119.0491 -0.43
120.0808 C8H10N+ 1 120.0808 -0.05
121.0106 C7H5S+ 1 121.0106 0.02
122.0364 C7H6O2+ 2 122.0362 1.39
123.0263 C7H7S+ 1 123.0263 -0.39
128.0496 C9H6N+ 2 128.0495 1.28
129.0214 C5H6ClN2+ 3 129.0214 -0.17
130.0652 C9H8N+ 1 130.0651 0.42
131.0492 C9H7O+ 2 131.0491 0.45
132.0445 C8H6NO+ 2 132.0444 0.45
132.0807 C9H10N+ 2 132.0808 -0.72
134.0601 C8H8NO+ 2 134.06 0.22
135.0263 C8H7S+ 1 135.0263 -0.28
136.0218 C7H6NS+ 1 136.0215 2.16
137.017 C6H5N2S+ 1 137.0168 1.13
137.0421 C8H9S+ 1 137.0419 1.11
143.9669 C5H3ClNS+ 2 143.9669 0.18
146.0601 C9H8NO+ 3 146.06 0.41
147.0264 C9H7S+ 1 147.0263 0.9
150.0374 C8H8NS+ 1 150.0372 1.09
155.0008 C6H4ClN2O+ 2 155.0007 0.6
158.0004 C6H5ClNO2+ 2 158.0003 0.68
158.0599 C10H8NO+ 3 158.06 -0.95
159.068 C10H9NO+ 3 159.0679 1.1
162.0372 C9H8NS+ 1 162.0372 0.21
164.0531 C9H10NS+ 1 164.0528 1.6
173.0297 C10H7NS+ 1 173.0294 1.61
174.0372 C10H8NS+ 1 174.0372 -0.04
174.0549 C10H8NO2+ 3 174.055 -0.14
177.9725 C5H5ClNO2S+ 2 177.9724 0.32
181.0761 C12H9N2+ 2 181.076 0.53
182.0841 C12H10N2+ 1 182.0838 1.21
190.0322 C10H8NOS+ 2 190.0321 0.52
191.0401 C10H9NOS+ 2 191.0399 0.6
198.0375 C12H8NS+ 1 198.0372 1.58
209.0726 C7H15NO4S+ 2 209.0716 4.4
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
57.9873 142440.9 4
58.9951 530196.4 17
60.984 353970.6 11
63.0228 42866.9 1
65.0386 155267.4 5
66.0464 1239256.4 41
67.0417 51812.9 1
68.0257 64407.7 2
70.0287 715756.6 24
72.9981 520541.2 17
74.0059 932844.8 31
79.0543 11337910.7 381
86.0059 2890943.9 97
87.9949 1746090.7 58
89.0386 558403.3 18
90.0105 200744.6 6
90.0464 2656313.9 89
91.0542 7709787.2 259
93.0447 410425.3 13
94.0413 78493.5 2
95.0491 449459.7 15
98.006 58071.7 1
99.9853 260974.4 8
100.0215 69961.9 2
102.0105 107588.9 3
103.0543 748117.9 25
104.0495 81808.4 2
104.9561 132811.3 4
105.0449 75884.9 2
106.0652 29712024.1 999
107.0492 201441.5 6
108.0569 270498.5 9
110.006 179086 6
114.0008 3714815.8 124
115.0542 217709.7 7
116.0495 67439.4 2
117.0573 5184555.2 174
118.0413 17377843.7 584
118.0651 11451598.4 385
119.0491 1091096.2 36
120.0808 68935.4 2
121.0106 1334340.4 44
122.0364 84204.8 2
123.0263 2675887.4 89
128.0496 420618.5 14
129.0214 336346.4 11
130.0652 817282 27
131.0492 87757 2
132.0445 47612.1 1
132.0807 41460.6 1
134.0601 76470.8 2
135.0263 296231.9 9
136.0218 152100.2 5
137.017 68617.5 2
137.0421 329104.6 11
143.9669 43149.4 1
146.0601 2709421.8 91
147.0264 730283.8 24
150.0374 900627.5 30
155.0008 70783.6 2
158.0004 224882.4 7
158.0599 259043.7 8
159.068 153365.6 5
162.0372 1551842.9 52
164.0531 268041.8 9
173.0297 184522.2 6
174.0372 1018001.9 34
174.0549 367880.6 12
177.9725 1999725.3 67
181.0761 50599.4 1
182.0841 79644.2 2
190.0322 214105.4 7
191.0401 171788.4 5
198.0375 56878.1 1
209.0726 42636.3 1
//
