ACCESSION: MSBNK-LCSB-LU087004
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 60; 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 4259
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4257
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8.134 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 220.1179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8169072.28125
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$SPLASH: splash10-00dm-9200000000-303888754c84f8e9f3b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.05
  55.0179 C3H3O+ 1 55.0178 0.75
  55.0542 C4H7+ 1 55.0542 -0.51
  56.0132 C2H2NO+ 1 56.0131 1.07
  57.0699 C4H9+ 1 57.0699 0.07
  59.0492 C3H7O+ 1 59.0491 0.18
  60.0443 C2H6NO+ 1 60.0444 -1.21
  61.0284 C2H5O2+ 1 61.0284 -0.26
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 -0.68
  69.0698 C5H9+ 1 69.0699 -0.88
  70.0287 C3H4NO+ 1 70.0287 -0.53
  72.0443 C3H6NO+ 1 72.0444 -0.69
  73.0284 C3H5O2+ 1 73.0284 -0.33
  73.0648 C4H9O+ 1 73.0648 -0.03
  74.0236 C2H4NO2+ 1 74.0237 -0.9
  79.0542 C6H7+ 1 79.0542 0.01
  81.0698 C6H9+ 1 81.0699 -0.81
  83.0491 C5H7O+ 1 83.0491 -0.95
  85.0648 C5H9O+ 1 85.0648 -0.13
  86.0964 C5H12N+ 1 86.0964 0.02
  87.0806 C5H11O+ 1 87.0804 1.77
  88.0394 C3H6NO2+ 1 88.0393 1.03
  90.055 C3H8NO2+ 1 90.055 0.36
  92.0495 C6H6N+ 1 92.0495 0.1
  95.0492 C6H7O+ 1 95.0491 0.3
  96.0808 C6H10N+ 1 96.0808 0.19
  98.0237 C4H4NO2+ 1 98.0237 0.19
  99.0805 C6H11O+ 1 99.0804 1.03
  100.0393 C4H6NO2+ 1 100.0393 0.4
  103.0753 C5H11O2+ 1 103.0754 -0.57
  112.0758 C6H10NO+ 1 112.0757 1.23
  113.0597 C6H9O2+ 1 113.0597 -0.31
  116.0343 C4H6NO3+ 1 116.0342 0.37
  124.0757 C7H10NO+ 1 124.0757 0.31
  130.0866 C6H12NO2+ 1 130.0863 2.78
  131.0703 C6H11O3+ 1 131.0703 0.49
  142.0863 C7H12NO2+ 1 142.0863 0.49
  157.9982 C9H2O3+ 1 157.9998 -10.12
  184.0969 C9H14NO3+ 1 184.0968 0.41
  202.1073 C9H16NO4+ 1 202.1074 -0.62
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  53.0022 2367 8
  55.0179 12272.7 41
  55.0542 13227.9 45
  56.0132 6259.9 21
  57.0699 70838.3 241
  59.0492 51845.8 176
  60.0443 3234.4 11
  61.0284 1748 5
  65.0386 3096.6 10
  67.0542 66274.8 225
  69.0698 32798.1 111
  70.0287 81652.1 277
  72.0443 113594.2 386
  73.0284 29832.6 101
  73.0648 4508.4 15
  74.0236 18006.7 61
  79.0542 3508.9 11
  81.0698 6489.7 22
  83.0491 12570.7 42
  85.0648 75254.9 256
  86.0964 7317.3 24
  87.0806 2352.4 8
  88.0394 6530.8 22
  90.055 293517.2 999
  92.0495 6779.1 23
  95.0492 55121.3 187
  96.0808 27048.5 92
  98.0237 110763.3 376
  99.0805 4031.7 13
  100.0393 5197 17
  103.0753 19349.2 65
  112.0758 5945.3 20
  113.0597 20929 71
  116.0343 41801.4 142
  124.0757 130648.7 444
  130.0866 2586 8
  131.0703 3633.5 12
  142.0863 30063.9 102
  157.9982 6640.7 22
  184.0969 6713.5 22
  202.1073 5641.1 19
//