ACCESSION: MSBNK-RIKEN_NPDepo-NGA02768
RECORD_TITLE: Adrenoglomerulotropin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : Alkaloids derived from tryptophan, beta-Carboline alkaloids, Indole alkaloids

CH$NAME: Adrenoglomerulotropin
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₃H₁₆N₂O
CH$EXACT_MASS: 216.2853
CH$SMILES: COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C
CH$IUPAC: InChI=1S/C13H16N2O/c1-8-13-10(5-6-14-8)11-7-9(16-2)3-4-12(11)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m0/s1
CH$LINK: CAS 1210-56-6
CH$LINK: CHEMSPIDER 64188
CH$LINK: INCHIKEY RDUORFDQRFHYBF-QMMMGPOBSA-N
CH$LINK: PUBCHEM CID:768419

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0790000000-e175406ea606fa213b6c
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  173.5 2.1 2
  173.6 3.77 3
  173.7 6.17 6
  173.8 9.42 9
  173.9 13.47 13
  174.0 17.46 17
  174.1 20.1 20
  174.2 20.77 20
  174.3 19.47 19
  174.4 16.02 16
  174.5 10.5 10
  174.6 4.52 4
  174.7 0.62 0
  187.4 1.44 1
  187.5 3.32 3
  187.6 6.54 6
  187.7 11.61 11
  187.8 19.04 19
  187.9 28.55 28
  188.0 38.06 38
  188.1 44.26 44
  188.2 45.18 45
  188.3 41.13 41
  188.4 33.06 33
  188.5 21.89 21
  188.6 10.13 10
  188.7 1.71 1
  199.3 1.41 1
  199.4 3.84 3
  199.5 8.16 8
  199.6 15.56 15
  199.7 28.02 27
  199.8 46.37 46
  199.9 68.03 67
  200.0 87.25 87
  200.1 98.62 98
  200.2 100.0 99
  200.3 91.4 91
  200.4 72.73 72
  200.5 46.13 46
  200.6 19.29 19
  200.7 1.78 1
  216.5 1.82 1
  216.6 3.66 3
  216.7 6.57 6
  216.8 11.21 11
  216.9 17.58 17
  217.0 24.12 24
  217.1 28.43 28
  217.2 29.33 29
  217.3 27.16 27
  217.4 22.31 22
  217.5 15.04 15
  217.6 7.05 7
  217.7 1.18 1
//