ACCESSION: MSBNK-LCSB-LU087006
RECORD_TITLE: Pantothenate; LC-ESI-QFT; MS2; CE: 90; 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_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4240
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4238
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 8.139 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 7777279.9375
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: splash10-0600-9000000000-fcd190614fa9a0abd95d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.1
53.0386 C4H5+ 1 53.0386 0.15
55.0179 C3H3O+ 1 55.0178 1.08
55.0543 C4H7+ 1 55.0542 0.58
56.0131 C2H2NO+ 1 56.0131 0.72
57.0699 C4H9+ 1 57.0699 0.87
59.0492 C3H7O+ 1 59.0491 0.85
60.0445 C2H6NO+ 1 60.0444 2.38
61.0284 C2H5O2+ 1 61.0284 0.41
65.0386 C5H5+ 1 65.0386 0.45
67.0542 C5H7+ 1 67.0542 0.32
69.0699 C5H9+ 1 69.0699 0.67
70.0288 C3H4NO+ 1 70.0287 0.24
72.0444 C3H6NO+ 1 72.0444 -0.13
73.0285 C3H5O2+ 1 73.0284 1.09
74.0237 C2H4NO2+ 1 74.0237 0.54
79.0543 C6H7+ 1 79.0542 0.66
81.0574 C5H7N+ 1 81.0573 1.56
81.0699 C6H9+ 1 81.0699 0.4
83.0492 C5H7O+ 1 83.0491 0.49
85.0649 C5H9O+ 1 85.0648 0.73
86.0966 C5H12N+ 1 86.0964 2.28
90.055 C3H8NO2+ 1 90.055 0.67
94.0651 C6H8N+ 1 94.0651 -0.22
95.0492 C6H7O+ 1 95.0491 0.34
96.0808 C6H10N+ 1 96.0808 0.71
97.0651 C6H9O+ 1 97.0648 3.68
98.0237 C4H4NO2+ 1 98.0237 0.76
113.0599 C6H9O2+ 1 113.0597 2.11
116.0345 C4H6NO3+ 1 116.0342 2.59
124.0758 C7H10NO+ 1 124.0757 1.11
142.0864 C7H12NO2+ 1 142.0863 0.8
147.9769 C7O4+ 1 147.9791 -14.61
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
53.0023 7613.2 55
53.0386 4138.5 30
55.0179 21101.8 154
55.0543 19560.7 143
56.0131 39958.3 292
57.0699 41130.2 300
59.0492 23142.2 169
60.0445 5863.9 42
61.0284 3529.4 25
65.0386 16372.2 119
67.0542 107331.5 784
69.0699 13624 99
70.0288 136628 999
72.0444 25946.3 189
73.0285 9662.2 70
74.0237 7798.6 57
79.0543 13131.1 96
81.0574 7368.4 53
81.0699 8524.9 62
83.0492 6370.4 46
85.0649 11344.2 82
86.0966 2366.7 17
90.055 23759.6 173
94.0651 2557.7 18
95.0492 29958.6 219
96.0808 19185.5 140
97.0651 1891.9 13
98.0237 18276 133
113.0599 3078 22
116.0345 4955.1 36
124.0758 15816 115
142.0864 2185.6 15
147.9769 2746.5 20
//
