MassBank Record: MSBNK-Waters-WA001573
ACCESSION: MSBNK-Waters-WA001573
RECORD_TITLE: Cimetidine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Cimetidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N6S
CH$EXACT_MASS: 252.11572
CH$SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
CH$IUPAC: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
CH$LINK: CAS
51481-61-9
CH$LINK: INCHIKEY
AQIXAKUUQRKLND-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4020329
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.640 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-066r-0900000000-96c9f6559a3a8ef17e78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
100 20 20
103 74 74
111 12 12
117 999 999
118 43 43
119 43 43
125 16 16
128 43 43
129 12 12
132 24 24
155 12 12
159 831 831
160 47 47
161 39 39
172 16 16
211 20 20
253 82 82
254 8 8
//
system version 2.2.6-SNAPSHOT