ACCESSION: MSBNK-MSSJ-MSJ02215
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.
CH$NAME: Tralkoxydim
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C20H27NO3
CH$EXACT_MASS: 329.19909
CH$SMILES: CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
CH$LINK: CAS
87820-88-0
CH$LINK: CHEMSPIDER
17215911
CH$LINK: INCHIKEY
DQFPEYARZIQXRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:135474890
AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.25, 11.54 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9300000000-8823c44b1a1c5b148ecb
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
30.0339 33 [H3NO-3H]+ 29.997442 0.036(1213.91) ON True
39.0231 46 [C2H4O-5H]+ 38.986541 0.037(936.86) OC=C True
42.0341 50 [CH3NO-3H]+ 41.997442 0.037(872.11) ON=C True
43.0182 95 [C2H4O-H]+ 43.017841 0(8.35) O=CC True
56.05 66 [C2H5NO-3H]+ 56.01309 0.037(658.53) N(OC)=C True
67.0182 172 [C3H4O2-5H]+ 66.98146 0.037(548.21) O=CC=CO True
68.0499 220 [C3H7NO-5H]+ 68.013091 0.037(540.91) N(OC)=CC True
72.0445 619 [C3H7NO-H]+ 72.044391 0(1.51) N(OCC)=C True
82.0657 167 [C3H5NO2-5H]+ 81.992354 0.073(893.74) ON=CC=CO True
91.0549 100 [C7H8-H]+ 91.054226 0.001(7.41) C=1C=CC(=CC1)C True
94.0659 152 [C4H7NO2-7H]+ 93.992352 0.074(781.87) OC=CC=NOC True
96.0446 999 [C4H7NO2-5H]+ 96.008002 0.037(381.05) OC=CC=NOC True
98.0603 817 [C4H7NO2-3H]+ 98.023652 0.037(373.73) OC=CC=NOC True
105.0706 242 [C8H10-H]+ 105.069873 0.001(6.91) C=1C=C(C=C(C1)C)C True
110.0607 144 [C5H9NO2-5H]+ 110.023658 0.037(336.56) OC=CC=NOCC True
117.0706 49 [C9H12-3H]+ 117.069879 0.001(6.16) C=1C=C(C(=CC1C)C)C True
122.0604 102 [C5H7NO3-7H]+ 121.987263 0.073(599.18) O=CC(=CO)C=NOC True
130.0778 93 [C6H11NO2+H]+ 130.086256 0.008(65.01) OC=CC(=NOC)CC True
133.1016 238 [C10H14-H]+ 133.101169 0(3.24) C=1C(=CC(=C(C1C)C)C)C True
135.0447 116 [C10H14+H]+ 135.116819 0.072(534.04) C=1C(=CC(=C(C1C)C)C)C True
138.0555 168 [C6H9NO3-5H]+ 138.018569 0.037(267.51) O=CC(=CO)C(=NOC)C True
143.0859 64 [C7H13NO2]+ 143.094086 0.008(57.21) OC=CC(=NOCC)CC False
145.1023 78 [C11H16-3H]+ 145.101175 0.001(7.76) C=1C(=CC(=C(C1C)CC)C)C True
152.0708 80 [C7H11NO3-5H]+ 152.034225 0.037(240.52) O=CC(=CO)C(=NOC)CC True
207.1171 84 [C13H18O2+H]+ 207.137953 0.021(100.68) O=CCC(C1=CC=C(C=C1C)C)CCO True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
30.0339 3.3086 33
39.0231 4.5927 46
42.0341 5.0264 50
43.0182 9.5092 95
44.0498 7.2489 72
56.05 6.594 66
67.0182 17.2315 172
68.0499 21.9829 220
72.0445 61.9841 619
82.0657 16.6701 167
91.0549 10.0251 100
94.0659 15.2044 152
96.0446 100 999
98.0603 81.796 817
105.0706 24.1782 242
110.0607 14.4215 144
111.0681 7.2825 73
117.0706 4.922 49
122.0604 10.2071 102
130.0778 9.3091 93
133.1016 23.7866 238
135.0447 11.6248 116
138.0555 16.7703 168
143.0859 6.4519 64
145.1023 7.8411 78
152.0708 8.0004 80
207.1171 8.4171 84
//
