ACCESSION: MSBNK-RIKEN-PR300559
RECORD_TITLE: Harmalol; 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$NAME: Harmalol
CH$COMPOUND_CLASS: Harmala alkaloids
CH$FORMULA: C₁₂H₁₂N₂O
CH$EXACT_MASS: 200.241
CH$SMILES: CC1=C2NC3=CC(=O)C=CC3=C2CCN1
CH$IUPAC: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3
CH$LINK: INCHIKEY CRQDWQWZCNKKAC-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 3.0593
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 201.1022395

PK$SPLASH: splash10-066r-1900000000-cf932b9836cd93321d35
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.03835 265.0 265
  77.03726 251.0 251
  88.0155 109.0 109
  92.35171 109.0 109
  103.05136 104.0 104
  103.05592 147.0 147
  105.05306 137.0 137
  105.06144 109.0 109
  105.0695 398.0 398
  115.02969 81.0 81
  115.04594 95.0 95
  115.05811 194.0 194
  116.05949 85.0 85
  117.05818 1000.0 999
  127.05726 156.0 156
  128.06517 118.0 118
  130.06516 218.0 218
  131.04895 104.0 104
  131.37111 81.0 81
  133.08182 142.0 142
  143.07217 318.0 318
  143.08029 128.0 128
  145.04755 100.0 100
  146.06581 142.0 142
  154.06239 213.0 213
  157.0802 100.0 100
  158.06563 156.0 156
  158.07137 227.0 227
  159.06808 242.0 242
  160.0793 460.0 460
  161.0901 90.0 90
  183.07864 109.0 109
  185.06734 398.0 398
  185.07817 161.0 161
  186.06728 133.0 133
  186.08153 166.0 166
//