MassBank Record: MSBNK-Keio_Univ-KO003851
ACCESSION: MSBNK-Keio_Univ-KO003851
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02a9-6900000000-946c0f3e6d7108360bdf
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
39.000 69307.0 49
41.300 49505.0 35
43.200 59406.0 42
43.800 133663.5 95
45.200 74257.5 53
55.200 94059.5 67
57.300 74257.5 53
62.800 24752.5 18
66.100 24752.5 18
67.000 232673.5 166
68.900 524753.0 374
70.800 39604.0 28
73.600 29703.0 21
77.200 178218.0 127
78.800 158416.0 113
81.000 717822.5 512
82.300 49505.0 35
83.200 500000.5 357
85.800 34653.5 25
86.200 19802.0 14
87.900 24752.5 18
90.100 49505.0 35
91.000 113861.5 81
92.100 34653.5 25
93.000 202970.5 145
93.900 39604.0 28
95.200 148515.0 106
103.200 19802.0 14
104.900 94059.5 67
106.800 64356.5 46
108.000 321782.5 229
108.900 356436.0 254
110.000 990100.0 706
114.200 79208.0 56
122.200 118812.0 85
123.200 202970.5 145
124.000 133663.5 95
133.800 34653.5 25
135.100 227723.0 162
136.300 113861.5 81
137.200 69307.0 49
138.300 1400991.5 999
151.200 54455.5 39
163.300 252475.5 180
179.200 24752.5 18
180.300 207921.0 148
195.100 336634.0 240
//