ACCESSION: MSBNK-LCSB-LU087003
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 4274
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4273
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8.134 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 6874316.5625
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: splash10-0006-9300000000-5473a5a3055b17bc2987
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.24
55.0544 C4H7+ 1 55.0542 2.26
57.0699 C4H9+ 1 57.0699 0.47
59.0491 C3H7O+ 1 59.0491 -0.27
67.0542 C5H7+ 1 67.0542 -0.68
69.0699 C5H9+ 1 69.0699 -0.33
70.0287 C3H4NO+ 1 70.0287 -0.21
72.0444 C3H6NO+ 1 72.0444 -0.48
73.0284 C3H5O2+ 1 73.0284 -0.44
74.0236 C2H4NO2+ 1 74.0237 -0.59
83.0491 C5H7O+ 1 83.0491 -0.86
85.0648 C5H9O+ 1 85.0648 0.05
86.0964 C5H12N+ 1 86.0964 0.02
87.0804 C5H11O+ 1 87.0804 0.02
88.0393 C3H6NO2+ 1 88.0393 -0.44
90.055 C3H8NO2+ 1 90.055 0.36
92.0496 C6H6N+ 1 92.0495 1.09
95.0492 C6H7O+ 1 95.0491 0.14
96.0808 C6H10N+ 1 96.0808 0.19
98.0237 C4H4NO2+ 1 98.0237 0.19
99.0805 C6H11O+ 1 99.0804 0.8
100.0393 C4H6NO2+ 1 100.0393 -0.06
103.0753 C5H11O2+ 1 103.0754 -0.13
112.0759 C6H10NO+ 1 112.0757 2.25
113.0597 C6H9O2+ 1 113.0597 -0.31
116.0342 C4H6NO3+ 1 116.0342 0.23
124.0757 C7H10NO+ 1 124.0757 0.37
130.0862 C6H12NO2+ 1 130.0863 -0.74
131.0705 C6H11O3+ 1 131.0703 1.66
142.0863 C7H12NO2+ 1 142.0863 0.6
156.102 C8H14NO2+ 1 156.1019 0.75
160.0968 C7H14NO3+ 1 160.0968 -0.11
166.0865 C9H12NO2+ 1 166.0863 1.39
174.1125 C8H16NO3+ 1 174.1125 0.01
184.0968 C9H14NO3+ 1 184.0968 0
202.1074 C9H16NO4+ 1 202.1074 0.28
220.1179 C9H18NO5+ 1 220.1179 -0.05
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
55.0179 6551.3 10
55.0544 2868.1 4
57.0699 48471.3 75
59.0491 44495.9 69
67.0542 33180 51
69.0699 41047.9 64
70.0287 25075.3 39
72.0444 108421.4 169
73.0284 33458.4 52
74.0236 11579.5 18
83.0491 11498.1 18
85.0648 108940.5 170
86.0964 18418.4 28
87.0804 13680.2 21
88.0393 2662.6 4
90.055 637449.7 999
92.0496 4298.6 6
95.0492 56192.4 88
96.0808 9777.1 15
98.0237 127803.7 200
99.0805 4531.9 7
100.0393 20002.1 31
103.0753 65533.8 102
112.0759 5253.3 8
113.0597 23579 36
116.0342 92876.1 145
124.0757 165248.4 258
130.0862 3751.9 5
131.0705 7350.5 11
142.0863 66418.9 104
156.102 5052.8 7
160.0968 18060.3 28
166.0865 12114.5 18
174.1125 7840 12
184.0968 58754.6 92
202.1074 59526.4 93
220.1179 6710.9 10
//
