ACCESSION: MSBNK-Keio_Univ-KO003830
RECORD_TITLE: Puromycin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P075

CH$NAME: Puromycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₉N₇O₅
CH$EXACT_MASS: 471.22302
CH$SMILES: COc(c4)ccc(c4)CC(N)C(=O)NC(C(CO)3)C(O)C(O3)n(c2)c(n1)c(n2)c(N(C)C)nc1
CH$IUPAC: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
CH$LINK: CAS 53-79-2
CH$LINK: CHEBI 17939
CH$LINK: KEGG C01610
CH$LINK: NIKKAJI J2.310H
CH$LINK: PUBCHEM SID:4763
CH$LINK: INCHIKEY RXWNCPJZOCPEPQ-NVWDDTSBSA-N
CH$LINK: COMPTOX DTXSID8036788

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 472
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0809000000-eb619283ee6c689551e3
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  68.800 19802.0 1
  84.000 54455.5 1
  89.900 183168.5 1
  97.000 559406.5 3
  100.200 44554.5 1
  102.400 84158.5 1
  114.100 252475.5 1
  115.300 99010.0 1
  118.000 232673.5 1
  119.000 24752.5 1
  121.000 440594.5 2
  124.300 257426.0 1
  129.400 34653.5 1
  131.900 173267.5 1
  132.100 133663.5 1
  135.400 237624.0 1
  142.100 668317.5 3
  150.200 98208019.0 466
  154.000 34653.5 1
  160.200 15787144.5 75
  160.900 297030.0 1
  163.400 44554.5 1
  164.300 87673355.0 416
  165.000 44554.5 1
  165.900 24752.5 1
  168.000 14851.5 1
  174.500 84158.5 1
  175.100 79208.0 1
  176.000 49505.0 1
  178.300 316832.0 2
  179.300 89109.0 1
  186.800 39604.0 1
  188.200 158416.0 1
  189.300 59406.0 1
  190.100 69307.0 1
  192.500 1128714.0 5
  195.500 366337.0 2
  196.200 207921.0 1
  196.800 29703.0 1
  199.100 69307.0 1
  202.500 702971.0 3
  203.900 54455.5 1
  204.600 29703.0 1
  206.300 168317.0 1
  211.600 39604.0 1
  214.200 79208.0 1
  216.300 103960.5 1
  220.500 207921.0 1
  221.500 44554.5 1
  222.300 331683.5 2
  228.500 113861.5 1
  229.400 103960.5 1
  230.100 44554.5 1
  231.300 39604.0 1
  232.200 1257427.0 6
  233.100 178218.0 1
  233.700 44554.5 1
  244.600 69307.0 1
  246.300 514852.0 2
  248.200 44554.5 1
  249.500 24752.5 1
  250.500 153465.5 1
  250.900 39604.0 1
  256.300 34653.5 1
  260.500 84158.5 1
  261.100 123762.5 1
  262.400 341584.5 2
  263.200 188119.0 1
  264.200 1693071.0 8
  274.700 574258.0 3
  281.500 1767328.5 8
  291.500 4405945.0 21
  292.500 8514860.0 40
  295.500 227723.0 1
  305.700 193069.5 1
  307.400 24752.5 1
  308.800 396040.0 2
  309.500 210554666.0 999
  454.300 1787130.5 8
  472.700 11356447.0 54
//