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MassBank Record: MSBNK-RIKEN_ReSpect-PT110060

D-Pantothenic acid hemicalcium salt, 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid, D-Pantothenic Acid, (R)-Pantothenate, (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Vitamin B5; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT110060
RECORD_TITLE: D-Pantothenic acid hemicalcium salt, 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid, D-Pantothenic Acid, (R)-Pantothenate, (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, Vitamin B5; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Pantothenic acid hemicalcium salt
CH$NAME: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CH$NAME: D-Pantothenic Acid
CH$NAME: (R)-Pantothenate
CH$NAME: (R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine
CH$NAME: Vitamin B5
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Vitamin
CH$FORMULA: C9H17NO5
CH$EXACT_MASS: 219.237
CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
CH$LINK: CAS 79-83-4
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 220.11847

PK$SPLASH: splash10-006x-9450000000-f677ff82e7d7f3f58ba1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0553 127.4 101
  70.0301 178.5 141
  85.0659 167.4 132
  90.0556 1265.0 999
  95.0499 135.6 107
  98.0251 322.5 255
  116.0361 192.1 152
  124.0771 323.1 255
  142.0878 140.8 111
  184.099 350.9 277
  202.1093 486.3 384
  220.1185 801.7 633
//

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