MassBank Record: MSBNK-RIKEN-PR300693
ACCESSION: MSBNK-RIKEN-PR300693
RECORD_TITLE: Coralyne; 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$NAME: Coralyne
CH$COMPOUND_CLASS: Isoquinolines and derivatives
CH$FORMULA: C22H22NO4+
CH$EXACT_MASS: 364.421
CH$SMILES: COC1=CC2=CC3=[N+](C=CC4=CC(OC)=C(OC)C=C34)C(C)=C2C=C1OC
CH$IUPAC: InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1
CH$LINK: INCHIKEY
GOEJQGGEIVSVOK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.26575
AC$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]+
MS$FOCUSED_ION: PRECURSOR_M/Z 364.153786
PK$SPLASH: splash10-0f89-0059000000-ba14187fa3022bee9bb8
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
204.08356 6.0 6
211.05632 7.0 7
216.08012 12.0 12
217.08563 22.0 22
218.09592 23.0 23
219.1037 13.0 13
228.07939 20.0 20
229.0768 6.0 6
229.08838 13.0 13
230.0827 7.0 7
230.09753 22.0 22
231.09764 18.0 18
233.07352 5.0 5
233.08546 16.0 16
241.08916 6.0 6
245.08301 10.0 10
246.08539 35.0 35
246.09383 67.0 67
247.04366 6.0 6
247.06612 7.0 7
247.09952 285.0 285
248.10498 110.0 110
249.1069 7.0 7
249.11627 13.0 13
258.09167 70.0 70
259.09732 52.0 52
260.10202 22.0 22
261.07721 28.0 28
261.11227 6.0 6
262.08194 25.0 25
270.0878 7.0 7
274.08575 91.0 91
274.09805 32.0 32
275.07031 8.0 8
275.09177 171.0 171
275.19583 6.0 6
276.06927 11.0 11
276.10361 241.0 241
277.10593 85.0 85
277.12695 6.0 6
278.10446 13.0 13
286.08124 39.0 39
286.09534 39.0 39
287.0871 46.0 46
287.09677 51.0 51
288.10336 43.0 43
289.10324 9.0 9
290.09116 6.0 6
290.11151 11.0 11
291.12222 14.0 14
302.07916 96.0 96
302.09866 15.0 15
303.07962 34.0 34
303.0918 67.0 67
303.12531 7.0 7
304.03897 10.0 10
304.09671 1000.0 999
305.10306 267.0 267
306.08533 11.0 11
306.10962 37.0 37
307.10379 8.0 8
316.09714 11.0 11
320.12949 23.0 23
330.07428 50.0 50
332.0249 7.0 7
332.08957 898.0 897
333.0538 6.0 6
333.09515 253.0 253
334.06879 6.0 6
334.09433 42.0 42
346.11414 5.0 5
348.12335 105.0 105
349.10864 6.0 6
349.13293 7.0 7
//