MassBank Record: KO004025

Home Search Record Index Data Privacy Imprint

Sanguinarine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004025
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S042

CH$NAME: Sanguinarine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H14NO4+
CH$EXACT_MASS: 332.09228
CH$SMILES: C[n+1](c1)c(c54)c(ccc(cc(O6)c(OC6)c5)4)c(c2)c1c(O3)c(OC3)c2
CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
CH$LINK: CAS 2447-54-3
CH$LINK: CHEBI 17183
CH$LINK: COMPTOX DTXSID0045204
CH$LINK: INCHIKEY INVGWHRKADIJHF-UHFFFAOYSA-N
CH$LINK: KEGG C06162
CH$LINK: NIKKAJI J7.576K
CH$LINK: PUBCHEM SID:8418

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0049000000-b15f0155462f7f9e3ab5
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  56.9 34653.5 4.0
  69.0 168317.0 17.0
  73.3 34653.5 4.0
  75.1 34653.5 4.0
  80.8 153466.0 16.0
  90.8 14851.5 2.0
  92.8 84158.5 9.0
  98.4 14851.5 2.0
  102.3 44554.5 5.0
  105.4 24752.5 3.0
  107.1 59406.0 6.0
  109.1 24752.5 3.0
  111.5 39604.0 4.0
  121.2 247525.0 26.0
  130.8 39604.0 4.0
  135.3 44554.5 5.0
  139.2 133664.0 14.0
  150.0 64356.5 7.0
  201.5 19802.0 2.0
  204.1 29703.0 3.0
  205.3 44554.5 5.0
  206.4 19802.0 2.0
  207.4 69307.0 7.0
  215.1 24752.5 3.0
  216.4 148515.0 15.0
  217.3 39604.0 4.0
  218.4 301980.0 31.0
  228.2 64356.5 7.0
  230.4 19802.0 2.0
  231.2 39604.0 4.0
  233.4 79208.0 8.0
  244.4 569308.0 59.0
  245.3 69307.0 7.0
  246.4 1628710.0 169.0
  247.7 217822.0 23.0
  248.2 306931.0 32.0
  255.9 44554.5 5.0
  257.3 44554.5 5.0
  258.2 49505.0 5.0
  259.1 103960.0 11.0
  260.1 103960.0 11.0
  261.2 232674.0 24.0
  263.5 19802.0 2.0
  272.2 79208.0 8.0
  272.7 103960.0 11.0
  274.6 4391090.0 455.0
  275.4 480198.0 50.0
  276.7 584159.0 61.0
  286.3 49505.0 5.0
  287.0 79208.0 8.0
  289.3 534654.0 55.0
  290.5 99010.0 10.0
  300.9 14851.5 2.0
  302.0 118812.0 12.0
  302.6 1069310.0 111.0
  303.6 262376.0 27.0
  304.7 3900990.0 405.0
  314.3 49505.0 5.0
  316.5 212872.0 22.0
  317.4 3673270.0 381.0
  330.5 1346540.0 140.0
  331.7 89109.0 9.0
  332.6 9633670.0 999.0
//