ACCESSION: MSBNK-LCSB-LU087001
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 15; 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 4269
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4266
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 6827733.5
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: splash10-0fkc-6390000000-530b457cac213682879e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 1.01
59.0492 C3H7O+ 1 59.0491 0.77
67.0544 C5H7+ 1 67.0542 2.05
69.0699 C5H9+ 1 69.0699 -0.21
72.0444 C3H6NO+ 1 72.0444 -0.37
85.0648 C5H9O+ 1 85.0648 -0.13
86.0966 C5H12N+ 1 86.0964 2.23
87.0805 C5H11O+ 1 87.0804 0.54
90.055 C3H8NO2+ 1 90.055 0.62
95.0491 C6H7O+ 1 95.0491 -0.9
98.0237 C4H4NO2+ 1 98.0237 0.03
100.0394 C4H6NO2+ 1 100.0393 0.48
103.0754 C5H11O2+ 1 103.0754 -0.06
113.0597 C6H9O2+ 1 113.0597 0.23
116.0343 C4H6NO3+ 1 116.0342 0.5
124.0758 C7H10NO+ 1 124.0757 0.49
131.0704 C6H11O3+ 1 131.0703 0.84
142.0862 C7H12NO2+ 1 142.0863 -0.15
156.102 C8H14NO2+ 1 156.1019 0.55
160.0967 C7H14NO3+ 1 160.0968 -0.59
166.0864 C9H12NO2+ 1 166.0863 0.84
172.0966 C8H14NO3+ 1 172.0968 -1.35
174.1125 C8H16NO3+ 1 174.1125 0.18
184.0969 C9H14NO3+ 1 184.0968 0.5
189.9886 C9H2O5+ 1 189.9897 -5.44
190.9855 C8HNO5+ 1 190.9849 3.02
202.1075 C9H16NO4+ 1 202.1074 0.43
220.118 C9H18NO5+ 1 220.1179 0.3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
57.0699 5419.7 6
59.0492 5944.5 6
67.0544 2821.7 3
69.0699 18676.2 21
72.0444 37834.5 44
85.0648 16390.4 19
86.0966 2890.1 3
87.0805 14890.4 17
90.055 842870.9 986
95.0491 9911.2 11
98.0237 18618.6 21
100.0394 8879.6 10
103.0754 48204 56
113.0597 8096.7 9
116.0343 118083 138
124.0758 23320.9 27
131.0704 7328.6 8
142.0862 23577.9 27
156.102 8633.7 10
160.0967 16661.4 19
166.0864 13461.9 15
172.0966 3014.8 3
174.1125 30430.2 35
184.0969 253304.3 296
189.9886 5455.8 6
190.9855 2745.3 3
202.1075 447193.5 523
220.118 853548.6 999
//
