MassBank Record: MSBNK-Waters-WA001729
ACCESSION: MSBNK-Waters-WA001729
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Ceftriaxone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H18N8O7S3
CH$EXACT_MASS: 554.04606
CH$SMILES: CON=C(C(=O)NC(C(=O)2)C([H])(S3)N(C(C(O)=O)=C(CSC(=N4)N(C)N=C(O)C(=O)4)C3)2)c(c1)nc(N)s1
CH$IUPAC: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
CH$LINK: CAS
73384-59-5
CH$LINK: INCHIKEY
VAAUVRVFOQPIGI-SPQHTLEESA-N
CH$LINK: COMPTOX
DTXSID0022773
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.620 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-004i-0911010000-cb467d0007f64438e604
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
100 31 31
101 20 20
102 16 16
106 43 43
107 55 55
108 39 39
110 35 35
111 16 16
112 180 180
114 74 74
116 20 20
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121 12 12
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247 8 8
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252 8 8
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281 8 8
285 8 8
291 8 8
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299 8 8
301 8 8
309 8 8
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330 8 8
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374 16 16
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400 8 8
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415 8 8
418 8 8
422 8 8
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488 8 8
490 8 8
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556 20 20
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578 20 20
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594 55 55
595 35 35
596 8 8
611 8 8
//