MassBank Record: MSBNK-Waters-WA001733
ACCESSION: MSBNK-Waters-WA001733
RECORD_TITLE: Ceftriaxone; LC-ESI-Q; MS; POS; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0311390000-180a0970e8ad2150df79
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
101 16 16
102 12 12
108 16 16
113 20 20
123 8 8
128 82 82
132 12 12
137 12 12
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145 12 12
149 39 39
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638 8 8
//
system version 2.2.6-SNAPSHOT