MassBank Record: MSBNK-Keio_Univ-KO003852
ACCESSION: MSBNK-Keio_Univ-KO003852
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:50 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 P084
CH$NAME: Phosphocreatine
CH$NAME: N-Phosphocreatine
CH$NAME: Creatine phosphate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H10N3O5P
CH$EXACT_MASS: 211.03581
CH$SMILES: OC(=O)CN(C)C(=N)NP(O)(O)=O
CH$IUPAC: InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
CH$LINK: CAS
67-07-2
CH$LINK: CHEBI
17287
CH$LINK: KEGG
C02305
CH$LINK: NIKKAJI
J4.848H
CH$LINK: PUBCHEM
SID:5359
CH$LINK: INCHIKEY
DRBBFCLWYRJSJZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0058776
AC$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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00lr-9300000000-d6c9bf7b75ad1b890b8e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
40.900 34653.5 81
42.100 94059.5 221
44.100 128713.0 302
44.800 29703.0 70
55.200 94059.5 221
57.100 34653.5 81
67.100 188119.0 441
68.000 94059.5 221
69.200 287129.0 674
74.200 24752.5 58
77.100 143564.5 337
79.000 128713.0 302
80.900 425743.0 999
83.000 297030.0 697
91.100 108911.0 256
92.000 44554.5 105
95.400 84158.5 197
99.300 24752.5 58
107.900 173267.5 407
108.900 74257.5 174
110.200 178218.0 418
114.000 14851.5 35
120.900 19802.0 46
123.000 128713.0 302
135.200 59406.0 139
135.900 34653.5 81
138.300 143564.5 337
152.400 34653.5 81
//