ACCESSION: MSBNK-Eawag-EQ01115602
RECORD_TITLE: Neopentyl-Glycol-Diglycidyl-Ether; LC-ESI-QFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11156
CH$NAME: Neopentyl-Glycol-Diglycidyl-Ether
CH$NAME: 2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H20O4
CH$EXACT_MASS: 216.1361591
CH$SMILES: CC(C)(COCC1CO1)COCC2CO2
CH$IUPAC: InChI=1S/C11H20O4/c1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10/h9-10H,3-8H2,1-2H3
CH$LINK: CAS
54847-49-3
CH$LINK: PUBCHEM
CID:28594
CH$LINK: INCHIKEY
KUAUJXBLDYVELT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26599
AC$INSTRUMENT: Exploris 240 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 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.479 min
MS$FOCUSED_ION: BASE_PEAK 234.1696
MS$FOCUSED_ION: PRECURSOR_M/Z 217.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0690-9310000000-b541ed7732b96475034c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 -0.21
57.0699 C4H9+ 1 57.0699 0.11
59.0491 C3H7O+ 1 59.0491 -0.18
69.0698 C5H9+ 1 69.0699 -0.39
71.0492 C4H7O+ 1 71.0491 0.25
71.0855 C5H11+ 1 71.0855 0.13
73.0284 C3H5O2+ 1 73.0284 -0.3
73.0647 C4H9O+ 1 73.0648 -1.04
75.044 C3H7O2+ 1 75.0441 -0.13
77.0594 C3H9O2+ 1 77.0597 -3.54
85.0648 C5H9O+ 1 85.0648 0.03
87.044 C4H7O2+ 1 87.0441 -0.25
87.0804 C5H11O+ 1 87.0804 -0.34
89.0596 C4H9O2+ 1 89.0597 -1.12
91.0392 C3H7O3+ 1 91.039 2.91
93.0546 C3H9O3+ 1 93.0546 -0.24
95.0855 C7H11+ 1 95.0855 0.07
101.0599 C5H9O2+ 1 101.0597 1.5
103.0391 C4H7O3+ 1 103.039 1.26
113.0597 C6H9O2+ 1 113.0597 -0.45
115.0753 C6H11O2+ 1 115.0754 -0.38
125.0961 C8H13O+ 1 125.0961 -0.1
129.0547 C6H9O3+ 1 129.0546 0.42
131.0703 C6H11O3+ 1 131.0703 0.52
141.091 C8H13O2+ 1 141.091 -0.04
143.1067 C8H15O2+ 1 143.1067 0.61
145.086 C7H13O3+ 1 145.0859 0.87
145.1221 C8H17O2+ 1 145.1223 -1.61
159.1019 C8H15O3+ 1 159.1016 2.05
161.1172 C8H17O3+ 1 161.1172 -0.32
217.1434 C11H21O4+ 1 217.1434 -0.21
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0335 3310360 973
57.0699 576533.2 169
59.0491 1623012.2 477
69.0698 3022222.5 888
71.0492 243686.5 71
71.0855 989113.4 290
73.0284 757455.4 222
73.0647 362686 106
75.044 3396394.2 999
77.0594 284646.9 83
85.0648 470835.3 138
87.044 1176187.6 345
87.0804 627687.3 184
89.0596 468384.6 137
91.0392 219080.5 64
93.0546 1905090.9 560
95.0855 80980.6 23
101.0599 447988.3 131
103.0391 138075.8 40
113.0597 244759.5 71
115.0753 895000.8 263
125.0961 178996 52
129.0547 630015.2 185
131.0703 978978.8 287
141.091 246564.1 72
143.1067 488310.6 143
145.086 355288.2 104
145.1221 159440.5 46
159.1019 83207.4 24
161.1172 2036635.6 599
217.1434 3062305 900
//
