MassBank Record: MSBNK-Waters-WA002784
ACCESSION: MSBNK-Waters-WA002784
RECORD_TITLE: Chlorophacinone; LC-ESI-Q; MS; NEG; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Chlorophacinone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H15ClO3
CH$EXACT_MASS: 374.07097
CH$SMILES: Clc(c4)ccc(c4)C(c(c3)cccc3)C(=O)C(C(=O)1)C(=O)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
CH$LINK: CAS
3691-35-8
CH$LINK: INCHIKEY
UDHXJZHVNHGCEC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2032348
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 21.540 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-001i-0901000000-e72137dc191b4f9f9d43
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
116 86 86
119 114 114
120 20 20
123 16 16
145 35 35
170 31 31
172 8 8
183 999 999
184 137 137
185 71 71
196 8 8
197 27 27
201 51 51
202 8 8
203 12 12
211 8 8
225 16 16
239 12 12
253 8 8
265 12 12
325 137 137
326 35 35
327 12 12
339 27 27
340 8 8
373 55 55
374 16 16
375 20 20
397 20 20
//