ACCESSION: MSBNK-LCSB-LU087053
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 870
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2020
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2018
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pantothenate
CH$NAME: Pantothenic acid
CH$NAME: 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
CH$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)/t7-/m0/s1
CH$LINK: CAS 79-83-4
CH$LINK: CHEBI 46905
CH$LINK: KEGG D07413
CH$LINK: PUBCHEM CID:6613
CH$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N
CH$LINK: CHEMSPIDER 6361

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.073 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 218.1033
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1034
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3583590.125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-007a-9400000000-05b34e958b2f3e61641b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.46
  71.0139 C3H3O2- 1 71.0139 0.56
  71.0503 C4H7O- 1 71.0502 0.32
  72.009 C2H2NO2- 1 72.0091 -0.84
  72.0456 C3H6NO- 1 72.0455 1.79
  88.0404 C3H6NO2- 1 88.0404 0.05
  98.0611 C5H8NO- 1 98.0611 -0.6
  99.0452 C5H7O2- 1 99.0452 0.54
  116.0351 C4H6NO3- 1 116.0353 -2.02
  116.0717 C5H10NO2- 1 116.0717 -0.38
  129.0558 C6H9O3- 1 129.0557 0.49
  146.0823 C6H12NO3- 1 146.0823 0.07
  218.103 C9H16NO5- 1 218.1034 -1.74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0138 23142.7 30
  71.0139 122554.5 163
  71.0503 265169.2 353
  72.009 10924.2 14
  72.0456 5283.6 7
  88.0404 748782.8 999
  98.0611 2741.4 3
  99.0452 84810 113
  116.0351 8537.8 11
  116.0717 49106.2 65
  129.0558 17861.1 23
  146.0823 531936.1 709
  218.103 6004.4 8
//