MassBank Record: MSBNK-Keio_Univ-KO003848
ACCESSION: MSBNK-Keio_Univ-KO003848
RECORD_TITLE: Phosphocreatine; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 212
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0910000000-fcb05b7d59cf907f4d6b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
49.800 123762.5 4
68.000 306931.0 9
71.700 24752.5 1
74.100 198020.0 6
80.800 133663.5 4
82.800 19802.0 1
85.900 49505.0 1
90.300 34653.5 1
95.100 361386.5 11
99.000 717822.5 22
106.000 123762.5 4
106.800 193069.5 6
108.100 34653.5 1
113.300 188119.0 6
113.900 1376239.0 42
116.200 54455.5 2
118.900 19802.0 1
121.300 445545.0 13
122.300 128713.0 4
123.100 34653.5 1
124.500 19802.0 1
129.900 19802.0 1
134.900 143564.5 4
136.200 39604.0 1
136.800 49505.0 1
138.200 59406.0 2
139.200 74257.5 2
148.000 103960.5 3
149.100 44554.5 1
150.100 371287.5 11
151.900 103960.5 3
153.300 64356.5 2
154.100 475248.0 14
163.100 702971.0 21
176.100 574258.0 17
177.100 5886144.5 178
180.300 54455.5 2
194.200 153465.5 5
195.300 33000033.0 999
212.200 5173272.5 157
//