ACCESSION: MSBNK-Waters-WA001370
RECORD_TITLE: Acarbose; 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$NAME: Acarbose
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₄₃NO₁₈
CH$EXACT_MASS: 645.24801
CH$SMILES: OCC(=C1)C(O)C(O)C(O)C1NC(C(C)4)C(O)C(O)C(O4)OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2
CH$IUPAC: InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
CH$LINK: CAS 56180-94-0
CH$LINK: INCHIKEY XUFXOAAUWZOOIT-UGEKTDRHSA-N

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 2.400 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$SPLASH: splash10-000x-0422439100-38be45df2f944fbb2a0c
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  103 31 31
  107 55 55
  115 27 27
  116 39 39
  125 86 86
  127 106 106
  129 55 55
  131 31 31
  138 47 47
  139 47 47
  145 20 20
  147 39 39
  153 24 24
  155 47 47
  158 63 63
  159 86 86
  161 102 102
  163 94 94
  169 24 24
  172 24 24
  173 86 86
  175 90 90
  181 47 47
  183 67 67
  190 43 43
  191 63 63
  193 27 27
  194 35 35
  196 121 121
  198 16 16
  200 35 35
  209 16 16
  219 43 43
  225 51 51
  242 39 39
  245 63 63
  246 27 27
  255 16 16
  256 74 74
  257 43 43
  258 47 47
  268 43 43
  271 27 27
  273 63 63
  275 16 16
  288 12 12
  289 12 12
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  292 12 12
  299 24 24
  300 12 12
  302 12 12
  307 20 20
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  321 20 20
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  731 12 12
//