ACCESSION: MSBNK-LCSB-LU087005
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 75; 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 4241
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4239
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8372996.03125
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$SPLASH: splash10-00di-9100000000-fcc87947fc5e29bcfb71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 -0.16
  55.0178 C3H3O+ 1 55.0178 -0.01
  55.0542 C4H7+ 1 55.0542 0.18
  56.0131 C2H2NO+ 1 56.0131 -0.5
  57.0699 C4H9+ 1 57.0699 -0.06
  59.0491 C3H7O+ 1 59.0491 -0.2
  60.0444 C2H6NO+ 1 60.0444 0.7
  65.0385 C5H5+ 1 65.0386 -0.92
  67.0542 C5H7+ 1 67.0542 -0.57
  68.0493 C4H6N+ 1 68.0495 -2.71
  69.0698 C5H9+ 1 69.0699 -0.55
  70.0287 C3H4NO+ 1 70.0287 -0.75
  72.0443 C3H6NO+ 1 72.0444 -0.69
  73.0284 C3H5O2+ 1 73.0284 0.19
  73.0647 C4H9O+ 1 73.0648 -1.18
  74.0236 C2H4NO2+ 1 74.0237 -0.07
  79.0543 C6H7+ 1 79.0542 0.4
  81.0574 C5H7N+ 1 81.0573 1.67
  81.0699 C6H9+ 1 81.0699 0.6
  82.065 C5H8N+ 1 82.0651 -1.27
  83.0491 C5H7O+ 1 83.0491 -0.95
  85.0648 C5H9O+ 1 85.0648 -0.22
  86.0964 C5H12N+ 1 86.0964 0.19
  88.0393 C3H6NO2+ 1 88.0393 0.25
  90.055 C3H8NO2+ 1 90.055 0.11
  92.0495 C6H6N+ 1 92.0495 -0.15
  93.0571 C6H7N+ 1 93.0573 -1.77
  94.0651 C6H8N+ 1 94.0651 0.14
  95.0492 C6H7O+ 1 95.0491 0.3
  96.0808 C6H10N+ 1 96.0808 -0.2
  98.0237 C4H4NO2+ 1 98.0237 0.35
  100.0391 C4H6NO2+ 1 100.0393 -1.96
  103.0755 C5H11O2+ 1 103.0754 1.5
  112.0757 C6H10NO+ 1 112.0757 0.28
  113.0597 C6H9O2+ 1 113.0597 -0.24
  115.0546 C9H7+ 1 115.0542 2.98
  116.0342 C4H6NO3+ 1 116.0342 -0.36
  124.0757 C7H10NO+ 1 124.0757 0.31
  142.0862 C7H12NO2+ 1 142.0863 -0.58
  157.9976 C9H2O3+ 1 157.9998 -13.99
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  53.0022 5016.5 34
  55.0178 19613.4 135
  55.0542 21579.9 148
  56.0131 18535.4 127
  57.0699 66054.2 455
  59.0491 39390.4 271
  60.0444 6544.5 45
  65.0385 14880.3 102
  67.0542 101886 703
  68.0493 1782.2 12
  69.0698 23334.8 161
  70.0287 144722.4 999
  72.0443 56456.8 389
  73.0284 19580.8 135
  73.0647 3800.4 26
  74.0236 16509.8 113
  79.0543 10422.3 71
  81.0574 3227.1 22
  81.0699 12475 86
  82.065 1994.9 13
  83.0491 8595.3 59
  85.0648 38968.5 268
  86.0964 3672.2 25
  88.0393 4060.4 28
  90.055 93144.2 642
  92.0495 3936.4 27
  93.0571 1739.3 12
  94.0651 3802.8 26
  95.0492 49474.5 341
  96.0808 33885.9 233
  98.0237 51331.3 354
  100.0391 1803.4 12
  103.0755 2033.6 14
  112.0757 4583.2 31
  113.0597 7526.2 51
  115.0546 2528.8 17
  116.0342 14230.1 98
  124.0757 58282.6 402
  142.0862 6761.7 46
  157.9976 3038 20
//