ACCESSION: MSBNK-RIKEN-PR301445
RECORD_TITLE: Petiline; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Petiline
CH$COMPOUND_CLASS: 22,26-epiminocholestanes
CH$FORMULA: C₂₇H₄₃NO₂
CH$EXACT_MASS: 413.646
CH$SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C1=NC[C@@H](C)CC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-23,29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,26+,27+/m0/s1
CH$LINK: INCHIKEY QAGPPGDCPAPQLW-HAQROMNMSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.94645
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 414.3366561

PK$SPLASH: splash10-054n-5900000000-d92a729f405fd498969a
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  55.0508 7.0 7
  55.05783 10.0 10
  58.07237 8.0 8
  67.05521 198.0 198
  69.07018 75.0 75
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  77.0378 62.0 62
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  79.05623 264.0 264
  80.05953 14.0 14
  81.02991 7.0 7
  81.05717 6.0 6
  81.07076 422.0 422
  82.06937 16.0 16
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  83.08492 46.0 46
  84.08131 90.0 90
  91.05488 248.0 248
  92.0563 27.0 27
  92.06429 8.0 8
  93.05663 6.0 6
  93.07038 1000.0 999
  94.06757 34.0 34
  94.0751 40.0 40
  95.05104 46.0 46
  95.08617 430.0 430
  96.07018 8.0 8
  96.07778 18.0 18
  96.08494 79.0 79
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  97.09959 12.0 12
  98.09718 431.0 431
  99.09458 13.0 13
  99.10094 36.0 36
  103.05421 29.0 29
  105.04039 7.0 7
  105.05413 5.0 5
  105.0703 239.0 239
  106.07364 15.0 15
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  107.06818 6.0 6
  107.08606 763.0 762
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//