MassBank Record: MSBNK-BAFG-CSL23111027080
ACCESSION: MSBNK-BAFG-CSL23111027080
RECORD_TITLE: Pantothenic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Pantothenic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C9H17NO5
CH$EXACT_MASS: 219.1107
CH$SMILES: CC(C)(CO)C(C(=O)NCCC(=O)O)O
CH$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)
CH$LINK: CAS
79-83-4
CH$LINK: INCHIKEY
GHOKWGTUZJEAQD-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.792 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 220.118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00dl-9100000000-262aded330494f5409c6
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
30.0336 2.2 196
39.0222 1.2 107
41.0381 3.6 321
42.0333 1.3 115
43.0178 8.5 758
45.0345 1.6 142
55.0168 0.8 71
55.0537 1.3 115
56.0122 1.8 160
57.0689 2.8 249
59.0485 1.6 142
65.0372 1.3 115
67.0536 5.7 508
69.0688 0.8 71
70.0284 11.2 999
72.0436 4.9 437
73.0276 1.4 124
74.0222 0.6 53
80.048 0.5 44
81.0575 0.7 62
81.0683 0.5 44
83.0504 0.4 35
85.0641 2.9 258
90.0538 5.7 508
95.0477 3.2 285
96.0805 2.4 214
98.0231 5.1 454
113.0582 0.7 62
124.0754 7 624
142.0847 0.8 71
184.0988 0.5 44
202.1024 0.6 53
//