ACCESSION: MSBNK-Athens_Univ-AU246706
RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-QTOF; MS2; CE: Ramp 23.6-35.4 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2467
CH$NAME: Tri(butoxyethyl)phosphate
CH$NAME: tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H39O7P
CH$EXACT_MASS: 398.2433402
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
CH$LINK: CAS
78-51-3
CH$LINK: CHEBI
35038
CH$LINK: KEGG
C14446
CH$LINK: PUBCHEM
CID:6540
CH$LINK: INCHIKEY
WTLBZVNBAKMVDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
6292
CH$LINK: COMPTOX
DTXSID5021758
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.6-35.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.041 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 399.2505
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0002-5920000000-112aede193095037afcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
45.0337 C2H5O+ 1 45.0335 3.64
55.0535 C4H7+ 1 55.0542 -12.77
57.0692 C4H9+ 1 57.0699 -11.49
58.0724 C3[13]CH9+ 1 58.0738 -23.51
59.0484 C3H7O+ 1 59.0491 -12.06
83.0853 C6H11+ 1 83.0855 -3.16
84.0901 C5[13]CH11+ 1 84.0894 7.74
98.9843 H4O4P+ 1 98.9842 1.12
101.0959 C6H13O+ 1 101.0961 -2.34
124.9987 C2H6O4P+ 1 124.9998 -8.9
142.1221 C5H18O4+ 1 142.12 15.32
143.0093 C2H8O5P+ 2 143.0104 -7.73
144.0124 C9H5P+ 1 144.0123 0.14
145.1228 C8H17O2+ 2 145.1223 3.61
187.0366 C4H12O6P+ 2 187.0366 -0.11
199.0721 C6H16O5P+ 2 199.073 -4.27
200.0753 C5[13]CH16O5P+ 1 200.0769 -8.07
201.0769 C6H16O4[18]OP+ 1 201.0778 -4.51
225.0875 C8H18O5P+ 3 225.0886 -5.26
226.0928 C15H15P+ 2 226.0906 9.68
243.0987 C8H20O6P+ 3 243.0992 -2.24
255.1335 C10H24O5P+ 3 255.1356 -8.26
299.1603 C12H28O6P+ 1 299.1618 -4.89
300.1646 C11[13]CH28O6P+ 1 300.1657 -3.59
301.1669 C15H25O6+ 1 301.1646 7.83
399.2496 C18H40O7P+ 1 399.2506 -2.64
400.256 C17[13]CH40O7P+ 1 400.2545 3.76
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
45.0337 8408 165
55.0535 7588 149
57.0692 20628 406
58.0724 1424 28
59.0484 1176 23
83.0853 3340 65
84.0901 332 6
98.9843 768 15
101.0959 2968 58
124.9987 3440 67
142.1221 596 11
143.0093 10532 207
144.0124 444 8
145.1228 376 7
187.0366 408 8
199.0721 50724 999
200.0753 4508 88
201.0769 580 11
225.0875 1080 21
226.0928 344 6
243.0987 1920 37
255.1335 396 7
299.1603 11944 235
300.1646 2476 48
301.1669 612 12
399.2496 1764 34
400.256 324 6
//
