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MassBank Record: WA001827

Antrafenine; LC-ESI-Q; MS; POS; 90 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001827
RECORD_TITLE: Antrafenine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Antrafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H26F6N4O2
CH$EXACT_MASS: 588.19600
CH$SMILES: n(c12)ccc(Nc(c3C(=O)OCCN(C4)CCN(c(c5)cccc5C(F)(F)F)C4)cccc3)c1ccc(C(F)(F)F)c2
CH$IUPAC: InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
CH$LINK: CAS 55300-29-3
CH$LINK: INCHIKEY NWGGKKGAFZIVBJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60203833

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 17.530 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$SPLASH: splash10-0zmi-0390000000-c4fc6695b962efaf8309
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  112 8 8
  127 8 8
  130 8 8
  131 24 24
  143 8 8
  145 51 51
  166 12 12
  172 588 588
  173 71 71
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  180 24 24
  186 24 24
  188 43 43
  197 12 12
  198 8 8
  200 999 999
  201 102 102
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  213 86 86
  214 31 31
  215 8 8
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  227 24 24
  228 407 407
  229 63 63
  241 8 8
  242 27 27
  255 12 12
  256 12 12
  257 595 595
  258 86 86
  259 8 8
  286 8 8
  287 16 16
  315 196 196
  316 39 39
//

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