ACCESSION: MSBNK-Keio_Univ-KO000073
RECORD_TITLE: Argininosuccinic acid; LC-ESI-QQ; MS2; CE:20 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 A039

CH$NAME: Argininosuccinate
CH$NAME: L-Arginosuccinic acid
CH$NAME: N-(L-Arginino)succinate
CH$NAME: L-Argininosuccinic acid
CH$NAME: L-Argininosuccinate
CH$NAME: N(omega)-(L-Arginino)succinate
CH$NAME: Argininosuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈N₄O₆
CH$EXACT_MASS: 290.12263
CH$SMILES: OC(=O)CC(C(O)=O)NC(=N)NCCCC(N)C(O)=O
CH$IUPAC: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
CH$LINK: CHEBI 15682
CH$LINK: KEGG C03406
CH$LINK: PUBCHEM SID:6235
CH$LINK: INCHIKEY KDZOASGQNOPSCU-WDSKDSINSA-N
CH$LINK: COMPTOX DTXSID80178574

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00di-0390000000-655dfb0c97f01ee6e43f
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  59.200 118812.0 8
  71.000 34653.5 2
  95.200 460396.5 30
  96.200 133663.5 9
  96.800 153465.5 10
  98.300 19802.0 1
  100.900 24752.5 2
  103.300 49505.0 3
  110.200 14851.5 1
  112.200 549505.5 36
  112.800 287129.0 19
  113.900 297030.0 19
  115.300 2103962.5 136
  124.100 89109.0 6
  125.100 79208.0 5
  131.200 1084159.5 70
  131.900 4668321.5 302
  132.800 128713.0 8
  139.100 168317.0 11
  141.500 49505.0 3
  142.300 14851.5 1
  156.000 1608912.5 104
  156.600 267327.0 17
  157.300 99010.0 6
  166.000 59406.0 4
  173.400 3029706.0 196
  184.400 39604.0 3
  185.300 222772.5 14
  197.500 49505.0 3
  199.700 24752.5 2
  200.300 153465.5 10
  206.000 44554.5 3
  207.000 475248.0 31
  209.400 267327.0 17
  210.100 2099012.0 136
  211.100 2445547.0 158
  211.300 1386140.0 90
  221.100 44554.5 3
  227.000 4143568.5 268
  227.600 1381189.5 89
  228.500 138614.0 9
  229.300 1039605.0 67
  235.200 14851.5 1
  245.100 108911.0 7
  253.100 1767328.5 114
  253.500 712872.0 46
  254.700 19802.0 1
  271.300 15430708.5 999
  289.200 2500002.5 162
//