ACCESSION: MSBNK-BGC_Munich-RP031303
RECORD_TITLE: 1-Methyladenosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 313

CH$NAME: 1-Methyladenosine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₁H₁₅N₅O₄
CH$EXACT_MASS: 281.1124
CH$SMILES: Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N
CH$LINK: COMPTOX DTXSID30864632
CH$LINK: PUBCHEM CID:27476

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.629 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 282.1192
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0udi-0900000000-c8668fdb2802ffb9f910
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.017 524 5
  57.0331 628 6
  61.0281 318 3
  67.0993 108 1
  69.0332 1122 11
  69.0452 156 1
  71.0121 808 8
  73.0276 534 5
  76.0157 96 1
  79.0269 262 2
  81.0444 214 2
  85.028 652 6
  89.0108 124 1
  92.0247 232 2
  94.0397 1674 17
  96.0552 138 1
  97.0292 214 2
  106.0402 202 2
  108.0552 326 3
  109.0506 2642 28
  112.0345 120 1
  112.0525 118 1
  119.0342 362 3
  123.0653 386 4
  133.0508 1172 12
  134.0539 100 1
  135.0512 212 2
  141.1211 100 1
  144.0735 102 1
  148.0603 108 1
  150.0769 94238 999
  151.0798 5958 63
  152.083 158 1
//