ACCESSION: MSBNK-Waters-WA002723
RECORD_TITLE: Isocarboxazid; LC-ESI-Q; MS; NEG; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Isocarboxazid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₃N₃O₂
CH$EXACT_MASS: 231.10078
CH$SMILES: Cc(o2)cc(n2)C(=O)NNCc(c1)cccc1
CH$IUPAC: InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
CH$LINK: CAS 59-63-2
CH$LINK: INCHIKEY XKFPYPQQHFEXRZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023171

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 14.380 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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-001r-0980000000-1039255ea4f6624ed6ac
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  105 67 67
  107 12 12
  109 59 59
  112 20 20
  113 94 94
  115 12 12
  119 31 31
  121 51 51
  124 114 114
  127 12 12
  128 35 35
  136 43 43
  137 599 599
  139 231 231
  141 39 39
  142 20 20
  143 8 8
  144 8 8
  148 35 35
  151 39 39
  154 12 12
  165 12 12
  167 16 16
  177 31 31
  181 43 43
  182 20 20
  183 16 16
  189 8 8
  191 16 16
  192 20 20
  194 8 8
  198 20 20
  199 31 31
  200 35 35
  209 12 12
  211 43 43
  213 31 31
  214 16 16
  215 114 114
  216 20 20
  219 35 35
  220 20 20
  224 31 31
  230 999 999
  231 196 196
  234 20 20
  235 8 8
  237 12 12
  239 27 27
  242 16 16
  255 12 12
  256 8 8
  264 16 16
  265 27 27
  269 16 16
//