ACCESSION: MSBNK-RIKEN-PR300936
RECORD_TITLE: Rinderine; 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$NAME: Rinderine
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₅H₂₅NO₅
CH$EXACT_MASS: 299.367
CH$SMILES: CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12
CH$IUPAC: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1
CH$LINK: INCHIKEY SFVVQRJOGUKCEG-ZRQNBYAXSA-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 2.7496
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 300.1805494

PK$SPLASH: splash10-007o-9600000000-b6b701ec899d34a975a0
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  55.06141 12.0 12
  58.06644 12.0 12
  64.90189 10.0 10
  65.03716 10.0 10
  65.47443 12.0 12
  66.04774 10.0 10
  67.04209 78.0 78
  67.04733 116.0 116
  67.05873 51.0 51
  68.04216 12.0 12
  68.05447 91.0 91
  69.0499 23.0 23
  69.05608 11.0 11
  69.07146 56.0 56
  73.0649 28.0 28
  77.03861 37.0 37
  78.03197 12.0 12
  79.05404 104.0 104
  79.05882 36.0 36
  79.67548 13.0 13
  80.04919 419.0 419
  80.05718 28.0 28
  80.45815 12.0 12
  81.05421 72.0 72
  81.05857 72.0 72
  81.06754 53.0 53
  81.07533 46.0 46
  81.87296 10.0 10
  82.06287 141.0 141
  82.06945 142.0 142
  83.04984 15.0 15
  83.08637 19.0 19
  84.04501 12.0 12
  84.24308 11.0 11
  85.0489 13.0 13
  85.06589 16.0 16
  86.05859 41.0 41
  86.06298 12.0 12
  86.35956 12.0 12
  91.05295 186.0 186
  91.06168 25.0 25
  92.04583 26.0 26
  92.05158 33.0 33
  93.03922 24.0 24
  93.05048 17.0 17
  93.05936 80.0 80
  93.06999 80.0 80
  93.09413 13.0 13
  94.06613 1000.0 999
  95.04664 11.0 11
  95.05618 11.0 11
  95.07417 239.0 239
  95.08906 11.0 11
  96.07915 109.0 109
  96.08534 78.0 78
  98.08273 10.0 10
  98.08904 18.0 18
  103.04027 13.0 13
  103.05122 44.0 44
  103.05561 54.0 54
  104.05456 11.0 11
  105.04847 22.0 22
  105.05402 13.0 13
  106.06733 29.0 29
  107.06016 12.0 12
  107.0713 16.0 16
  108.06178 10.0 10
  108.08094 433.0 433
  109.04655 30.0 30
  109.0649 21.0 21
  109.0852 66.0 66
  110.05556 15.0 15
  110.06199 42.0 42
  110.08965 32.0 32
  110.09804 51.0 51
  112.05775 13.0 13
  112.07909 106.0 106
  117.0562 31.0 31
  118.05951 17.0 17
  118.06612 74.0 74
  119.07288 39.0 39
  119.76604 10.0 10
  120.04941 14.0 14
  120.06181 10.0 10
  120.0811 837.0 836
  120.10175 18.0 18
  121.0626 18.0 18
  121.0829 28.0 28
  121.08952 28.0 28
  121.35229 11.0 11
  122.08975 11.0 11
  125.08022 20.0 20
  126.09273 24.0 24
  138.08893 111.0 111
  138.09579 39.0 39
  139.08075 12.0 12
  139.09901 25.0 25
  156.09738 97.0 97
  156.10579 155.0 155
  157.10597 11.0 11
  183.92351 11.0 11
  256.03836 12.0 12
  300.1684 22.0 22
  300.18887 40.0 40
//