MassBank Record: MPR01158

Mass Spectrum

Chemical Structure

ACCESSION: MPR01158
RECORD_TITLE: Rosmarinic Acid; LC-ESI-ITFT; MS; neg; NIB-0027
DATE: 2015.10.30 (Created 2013.05.15)
AUTHORS: Research Center for Medicinal Plant Resources, NIBIOHN
LICENSE: CC BY-SA
COPYRIGHT: Copyright (c) Research Center for Medicinal Plant Resources, NIBIOHN
COMMENT: NIB-0027
COMMENT: NIB-0027(-)RosmarinicAcid.jdx
COMMENT: SOYOU
CH$NAME: Rosmarinic Acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C18H16O8
CH$EXACT_MASS: 360.08452
CH$SMILES: Oc(c2)c(O)cc(c2)CC([H])(C(O)=O)OC(=O)C([H])=C([H])c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
CH$LINK: CAS 537-15-5
CH$LINK: KEGG C01850
CH$LINK: NIKKAJI J15.542J
AC$INSTRUMENT: LTQ Orbitrap XL, ThermoFisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35V
AC$MASS_SPECTROMETRY: COLLISION_GAS He
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 300 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100 to 2000
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE -3000 V
AC$CHROMATOGRAPHY: COLUMN_NAME Thermo Fisher Scientific Hypersil GOLD C18 (2.1 x 100 mm x 1.9um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT B = 0 to 50 % (30 min) to 100 % (35 min) to 100 % (38 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.441 (min.)
AC$CHROMATOGRAPHY: SOLVENT A:0.1 % AcOH/H2O
AC$CHROMATOGRAPHY: SOLVENT B:0.1 % AcOH/CH3CN
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  119.034 1873062.250 15
  119.0350 2115309.750 17
  119.0355 1686726.875 13
  357.057 2071936.500 16
  357.059 3259146.000 26
  357.062 3533812.000 28
  357.065 2691910.750 21
  359.064 2207908.500 18
  359.066 2360363.500 19
  359.069 21584504.000 172
  359.071 62984180.000 501
  359.074 107659104.000 856
  359.077 125655704.000 999
  359.079 103546536.000 823
  359.082 58317552.000 464
  359.084 19728290.000 157
  359.087 3088357.750 25
  360.071 2350576.750 19
  360.074 9303622.000 74
  360.076 18755584.000 149
  360.079 24940702.000 198
  360.081 23327790.000 185
  360.084 15208030.000 121
  360.086 6339642.000 50
  361.077 2133341.750 17
  361.080 3196453.250 25
  361.082 3355055.750 27
  361.085 2503595.250 20
  395.047 1679276.500 13
  395.050 2887569.750 23
  395.053 3385408.250 27
  395.056 2801196.000 22
  395.059 1585881.250 13
  715.118 1476647.125 12
  715.126 2784182.750 22
  715.133 3521448.000 28
  715.140 3137779.500 25
  715.147 1928848.625 15
  716.138 1507333.875 12
  717.131 4272256.500 34
  717.138 9432668.000 75
  717.146 13435585.000 107
  717.153 13386640.000 106
  717.160 9341578.000 74
  717.167 4243961.000 34
  718.133 1411859.125 11
  718.141 3454629.000 27
  718.148 5289065.500 42
  718.155 5606316.000 45
  718.163 4166788.250 33
  718.170 2051379.875 16
  719.138 3142438.250 25
  719.145 17493848.000 139
  719.152 41404188.000 329
  719.160 62088852.000 494
  719.167 64882600.000 516
  719.174 47731036.000 379
  719.182 23335004.000 186
  719.189 6238703.500 50
  720.144 3181905.500 25
  720.152 10886751.000 87
  720.159 20490050.000 163
  720.166 25882054.000 206
  720.174 23044856.000 183
  720.181 14196750.000 113
  720.188 5448078.500 43
  721.153 2406833.000 19
  721.160 4902799.500 39
  721.168 6569700.000 52
  721.175 6181385.500 49
  721.182 4049719.750 32
  721.190 1691863.375 13
  805.152 2375064.000 19
  805.161 3504639.000 28
  805.170 3602268.750 29
  805.178 2601255.250 21
  806.163 1525494.250 12
  806.172 1649404.625 13
  1077.223 1938129.125 15
  1077.236 2549860.500 20
  1077.250 2352105.250 19
  1077.263 1503100.625 12
  1078.239 1478174.250 12
  1079.216 3390532.000 27
  1079.229 9714193.000 77
  1079.243 16532592.000 131
  1079.256 19256622.000 153
  1079.270 15826552.000 126
  1079.283 8857584.000 70
  1079.297 2921169.000 23
  1080.221 2417113.000 19
  1080.235 6319577.000 50
  1080.248 10108874.000 80
  1080.262 11158792.000 89
  1080.275 8675509.000 69
  1080.288 4532758.000 36
  1081.242 2552992.750 20
  1081.255 3638787.250 29
  1081.268 3634258.250 29
  1081.282 2546285.500 20
//