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MassBank Record: WA000769

Mitomycin C; LC-ESI-Q; MS; POS; 45 V, 60 V

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

ACCESSION: WA000769
RECORD_TITLE: Mitomycin C; LC-ESI-Q; MS; POS; 45 V, 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Mitomycin C
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H18N4O5
CH$EXACT_MASS: 334.12772
CH$SMILES: NC(=O)OCC(c21)C(OC)(C43)N(CC(N4)3)c(c(=O)c(C)c(N)c(=O)2)1
CH$IUPAC: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
CH$LINK: CAS 50-07-7
CH$LINK: INCHIKEY NWIBSHFKIJFRCO-WUDYKRTCSA-N
CH$LINK: COMPTOX DTXSID2020898

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 11.000 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, 60 V

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

PK$SPLASH: splash10-0006-0090000000-76a30f1eab01f907ee16
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  110 12 12
  137 8 8
  159 12 12
  171 8 8
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  215 43 43
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  229 12 12
  230 8 8
  231 16 16
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  242 999 999
  243 165 165
  244 86 86
  245 27 27
  274 39 39
  288 12 12
  335 39 39
  357 20 20
  373 16 16
//

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