Japanese Journal of Pesticide Science 42(1): (2017)
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- たみえ あくや
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1 42(1), (2017) DOI: /jpestics.W , * 2, ** 3, *** 4, **** Recent data analysis technique in mass spectrometry Takaya Satoh, 1 Kentaro Takahara, 2 Tomoaki Kondo, 3 Ryo Ogasawara 4 and Chika Nogami 4 1 JEOL Ltd., Musashino, Akishima-shi, Tokyo , Japan 2 Thermo Fisher Scientific K.K., Moriya-cho, Kanagawa-ku, Yokohama, Kanagawa , Japan 3 Shimadzu Corporation, Kanda nishiki-cho, Chiyoda-ku, Tokyo , Japan 4 Agilent Technologies Japan, Ltd., 9 1 Takakuramachi, Hachioji, Tokyo , Japan Keywords: elemental composition analysis, Kendrick mass defect analysis, accurate mass library, MS/MS spectral database, standard-less analysis, simultaneous screening database. LC-MS GC-MS * taksatoh@jeol.co.jp ** kentaro.takanara@thermofisher.com *** kon_tomo@shimadzu.co.jp **** ryo_ogasawara@agilent.com m/z
2 204 1 m/z m/z m/z 2 m/z m/z ±20 ppm 35 ±5 ppm m/z N 0 5 O 0 10 C 3 20 H 1 10 P 0 5 S 0 5 Cl 0 3 F 0 3 Br m/z ±20 ppm ± 10 ppm ± 5 ppm 1. Dimethoate C 5 H 12 NO 3 PS 2, Dicryl C 10 H 9 Cl 2 NO N S Cl Br Thiabendazole m/z
3 N S Cl Br 2 N S Cl Br ± 5 ppm 1 Kind Fiehn 1 2. CH 2 FT-ICR MS 1 1 KMD C 12 u IUPAC C 12 u IUPAC 12 C 1 H 2 14 M KM KM= M 14 / ( は, CH の IUPAC質量 ) (1) M CH 2 2 M=( ) n+ α (2) α Equation 1 KM= 14 n+ 14 / α (3) KM KM NKM NKM KM Kendrick mass defect KMD Equation 3 1 KMD Eq KMD 3. IUPAC IUPAC u 1 H C N O S NKM KMD ΔM Δ KM Δ NKM Δ KMD 14 N O S
4 206 n NKM 1 2 n 1 KM KMD NKM KMD CH A Equation 3 NKM KMD 16 O, 32 S NKM, KMD ΔNKM, Δ KMD 4 Δ NKM, Δ KMD KMD 3 B KMD 4 4. KMD KMD FT-ICR MS TOF MS MALDI-TOF MS FT-ICR MS 3 KMD CH 2 C 2 H 4 O KMD 1 3. LC-QTOF GC-QTOF 3.1. GC-MS LC-MS MS time-flight-mass spectrometer: TOF MS quadrupole mass spectrometer: QMS Q-TOF MS TOF MS QTOF MS TOF MS QTOF MS 5.
5 MS/MS 5 MS/MS GC-MS EI LC-MS LC-MS QTOF MS LC-MS GC-MS 3.2. LC-QTOF LC-QTOF ESI GC- QTOF GC-QTOF LC 6 EIC EIC EIC 7 EIC EIC 8 LC-QTOF TIC cyprodinil EIC
6 Molecular Feature Extraction MFE TIC Molecular Feature Extraction MFE S/N EIC 9 A 1 9 B TIC 10 LC- TOF MS TIC EIC TIC MFE245 TIC
7 TIC A MFE EIC B QTOF MS QTOF GC-MS 3.3. GC-QTOF GC-QTOF MS/MS LC-QTOF EI GC-MSCI CI TIC EICI LC-MS ESI ESI GC-QTOF LC-QTOF GC-QTOF GC-QTOF Agilent GC-QTOF 740
8 210 EI 3 EI EI TOF CI LC-QTOF EIC LC-QTOF EI EIC LC-QTOF GC 12 GC-QTOF 12. GC-QTOF EIC EIC GC-QTOF LC-QTOF MFE GC-MS EI CI GC-QTOF MFE GC-QTOF GC-MS m/z EICs TOF m/z EICs 13 GC- QTOF GC NIST EI NIST14 24EI GC-QTOF GC-MS 13. GC-QTOF
9 LC-QTOF GC-QTOF QTOF QTOF 4. MS/MS MS LC-MS/MS LC-MS/MSMS/MS Web MS/MS Massbank 4 METLIN mzCloud mzcloud Orbitrap MS/MS MS n MS/MS MS n mzcloud 15. MS
10 ppm 14 mzcloud MS MSn mzcloud 15MS3 mzcloud mzcloud Technique FAQs 5. GC-MS /MS 5.1. GC-MS /MS 5.2. GC-MS /MS n- ISTD
11 GC-MS /MS.. ISTD False positive False negative 5.3. GC-MS /MS QA/QC QC 5.4. MRM SIM GC
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13 ) T. Kind and O. Fiehn: BMC Bioinformatics 8, 105 (2007). 2) E. Kendrick: Anal. Chem. 35, (1963). 3) H. Sato, S. Nakamura, K. Teramoto and T. Sato: J. Am. Soc. Mass Spectrom. 25, (2014). 4) H. Horai, M. Arita, S. Kanaya, Y. Nihei, T. Ikeda, K. Suwa, Y. Ojima, K. Tanaka, S. Tanaka, K. Aoshima, Y. Oda, Y. Kakazu, M. Kusano, T. Tohge, F. Matsuda, Y. Sawada, M. Y. Hirai, H. Naka nishi, K. Ikeda, N. Akimoto, T. Maoka, H. Takahashi, T. Ara, N. Sakurai, H. Suzuki, D. Shibata, S. Neumann, T. Iida, K. Tanaka, K. Funatsu, F. Matsuura, T. Soga, R. Taguchi, K. Saito and T. Nishi oka: J. Mass Spectrom. 45, (2010). 5) C. A. Smith, G. O Maille, E. J. Want, C. Qin, S. A. Trauger, T. R. Brandon, D. E. Custodio, R. Abaqyan and G. Siuzdak: Ther. Drug Monit. 27, (2005) GC-MS GC GC/MS LC LC/MS
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